SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:40:02 2021
No. of days remaining = 363
Empirical Formula: C40 H96 = 136 atoms
MERS=(1,1,1) PRECISE CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Neopentane (ZZZWGY01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -368.44731 KCAL/MOL = -1541.58355 KJ/MOL
H.o.F. per unit cell = -46.05591 KCAL, for 8 unit cells, unit cell = C5 H12
TOTAL ENERGY = -6216.21439 EV
ELECTRONIC ENERGY = -27328375.16261 EV
CORE-CORE REPULSION = 27322158.94822 EV
VOLUME OF UNIT CELL = 978.141 CUBIC ANGSTROMS
DENSITY = 0.980 GRAMS/CC
A = 9.948 ANGSTROMS
B = 9.907 ANGSTROMS
C = 9.926 ANGSTROMS
ALPHA = 90.062 DEGREES
BETA = 89.979 DEGREES
GAMMA = 90.497 DEGREES
GRADIENT NORM = 10.45180 = 0.89623 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 11.775047 EV
HOMO LUMO ENERGIES (EV) = -11.775 3.351
MOLECULAR WEIGHT = 577.1984
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 9 MINUTES AND 3.047 SECONDS
COMPUTATION TIME = 9 MINUTES AND 0.057 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) PRECISE CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Neopentane (ZZZWGY01)
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
XX 9.94776429 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 9.90652010 +1 90.4973929 +1 0.0000000 +0 1 2 0
XX 9.92593440 +1 89.9787323 +1 90.0620189 +1 1 2 3
C 1.53737316 +1 54.8730472 +1 45.5120155 +1 1 2 3
C 1.53708231 +1 54.5647621 +1 -137.8982511 +1 1 2 3
H 1.09585195 +1 111.6250337 +1 177.6659517 +1 6 1 2
H 1.09541825 +1 111.0936315 +1 -61.8888543 +1 6 1 2
H 1.09549099 +1 111.3473646 +1 179.3681272 +1 5 1 2
H 1.09660537 +1 111.2312346 +1 57.4107949 +1 6 1 2
C 1.53647213 +1 127.3946961 +1 133.5824273 +1 1 2 3
C 1.53723954 +1 122.9735701 +1 -45.9072262 +1 1 2 3
H 1.09599031 +1 111.6122991 +1 118.9919615 +1 11 1 2
H 1.09570659 +1 111.4983923 +1 -121.4855668 +1 12 1 2
H 1.09491345 +1 111.4081186 +1 -120.6571572 +1 11 1 2
H 1.09476173 +1 111.3612334 +1 -0.9648374 +1 12 1 2
H 1.09564558 +1 111.2948521 +1 -60.6530292 +1 5 1 2
H 1.09548296 +1 111.4068348 +1 59.3218894 +1 5 1 2
H 1.09654581 +1 111.2750176 +1 -0.8315468 +1 11 1 2
H 1.09636185 +1 111.3002483 +1 118.9136688 +1 12 1 2
C 4.04648086 +1 114.3624284 +1 159.4005908 +1 13 11 1
C 1.53776194 +1 53.2843536 +1 135.5872462 +1 21 13 11
C 1.53556222 +1 68.4242089 +1 -1.8078264 +1 21 13 11
H 1.09498418 +1 111.6019259 +1 -144.7574889 +1 23 21 13
H 1.09555416 +1 111.1077424 +1 -24.5946413 +1 23 21 13
H 1.09518578 +1 111.4218164 +1 137.3115319 +1 22 21 13
H 1.09644277 +1 111.3203617 +1 94.9384780 +1 23 21 13
C 1.53681058 +1 92.5329959 +1 -111.9712597 +1 21 13 11
C 1.53685088 +1 156.3498646 +1 89.1899119 +1 21 13 11
H 1.09490856 +1 111.5536272 +1 127.9480070 +1 28 21 13
H 1.09502831 +1 111.5396058 +1 -143.4340531 +1 29 21 13
H 1.09514255 +1 111.2028056 +1 -111.9430722 +1 28 21 13
H 1.09525827 +1 111.2165386 +1 -23.2882208 +1 29 21 13
H 1.09671706 +1 110.8326715 +1 -102.5415420 +1 22 21 13
H 1.09550274 +1 111.4112413 +1 17.1828818 +1 22 21 13
H 1.09620742 +1 111.3801500 +1 7.8008025 +1 28 21 13
H 1.09618419 +1 111.3852564 +1 96.4594384 +1 29 21 13
C 4.04189445 +1 114.4283151 +1 159.4721352 +1 7 6 1
C 1.53758836 +1 53.3552857 +1 135.1499583 +1 38 7 6
C 1.53684587 +1 92.0646940 +1 -112.2880061 +1 38 7 6
H 1.09493184 +1 111.5529415 +1 128.3653947 +1 40 38 7
H 1.09522497 +1 111.2051751 +1 -111.5146795 +1 40 38 7
H 1.09600274 +1 110.9858264 +1 -103.3002161 +1 39 38 7
H 1.09631623 +1 111.3331791 +1 8.1993102 +1 40 38 7
C 1.53701054 +1 156.7392005 +1 89.6135681 +1 38 7 6
C 1.53517397 +1 68.7312325 +1 -1.8815837 +1 38 7 6
H 1.09499484 +1 111.5278518 +1 -143.0192648 +1 45 38 7
H 1.09509792 +1 111.5986280 +1 -144.2100129 +1 46 38 7
H 1.09520958 +1 111.2448408 +1 -22.8219076 +1 45 38 7
H 1.09557808 +1 111.0847511 +1 -24.0516641 +1 46 38 7
H 1.09541990 +1 111.4776472 +1 16.3656915 +1 39 38 7
H 1.09521238 +1 111.3475314 +1 136.5698397 +1 39 38 7
H 1.09622315 +1 111.3795350 +1 96.9376678 +1 45 38 7
H 1.09647708 +1 111.3410200 +1 95.6030947 +1 46 38 7
C 4.02912835 +1 115.1942931 +1 158.3803582 +1 14 12 1
C 1.53742974 +1 53.6935481 +1 138.3304476 +1 55 14 12
C 1.53679039 +1 155.9122885 +1 88.8842740 +1 55 14 12
H 1.09495925 +1 111.5537375 +1 -140.0425495 +1 57 55 14
H 1.09533596 +1 111.2213340 +1 -19.8507258 +1 57 55 14
H 1.09551812 +1 111.3448047 +1 17.0276128 +1 56 55 14
H 1.09630724 +1 111.3499730 +1 99.8763317 +1 57 55 14
C 1.53576276 +1 67.5348599 +1 0.0593433 +1 55 14 12
C 1.53664881 +1 93.2260997 +1 -109.9441337 +1 55 14 12
H 1.09500223 +1 111.5850565 +1 -145.3025095 +1 62 55 14
H 1.09501391 +1 111.5430119 +1 127.8545549 +1 63 55 14
H 1.09536688 +1 111.1745045 +1 -25.1262699 +1 62 55 14
H 1.09525902 +1 111.2341135 +1 -112.0616962 +1 63 55 14
H 1.09541556 +1 111.2816431 +1 136.9828993 +1 56 55 14
H 1.09608382 +1 111.0313884 +1 -102.8773842 +1 56 55 14
H 1.09648164 +1 111.2569387 +1 94.4879750 +1 62 55 14
H 1.09629440 +1 111.3689369 +1 7.7058038 +1 63 55 14
C 3.59410115 +1 152.1660117 +1 4.4499454 +1 14 12 1
C 1.53681754 +1 154.4982498 +1 178.8666635 +1 72 14 12
C 1.53686143 +1 58.5016466 +1 -114.0200490 +1 72 14 12
H 1.09511771 +1 111.5387549 +1 23.8180418 +1 74 72 14
H 1.09517830 +1 111.2423903 +1 -96.3452366 +1 74 72 14
H 1.09571083 +1 111.3161529 +1 -117.7496132 +1 73 72 14
H 1.09631657 +1 111.3573836 +1 143.7994873 +1 74 72 14
C 1.53620750 +1 61.3312987 +1 104.2910372 +1 72 14 12
C 1.53658008 +1 96.1433031 +1 -4.8049412 +1 72 14 12
H 1.09516491 +1 111.5302300 +1 -26.1927620 +1 79 72 14
H 1.09514133 +1 111.5309992 +1 1.1875909 +1 80 72 14
H 1.09509198 +1 111.2236616 +1 -146.3961317 +1 79 72 14
H 1.09515059 +1 111.2163095 +1 -118.9634199 +1 80 72 14
H 1.09566547 +1 111.3411105 +1 122.2372053 +1 73 72 14
H 1.09567281 +1 111.3611393 +1 2.2401377 +1 73 72 14
H 1.09635397 +1 111.3436353 +1 93.7204006 +1 79 72 14
H 1.09625152 +1 111.3975713 +1 121.1222101 +1 80 72 14
C 3.42555722 +1 137.5494261 +1 130.3079014 +1 43 39 38
C 1.53651035 +1 113.3007843 +1 -8.8115987 +1 89 43 39
C 1.53664940 +1 58.0093302 +1 90.1053812 +1 89 43 39
H 1.09492990 +1 111.5474816 +1 74.5893337 +1 91 89 43
H 1.09527790 +1 111.2284843 +1 -45.6699316 +1 91 89 43
H 1.09561591 +1 111.3898314 +1 -111.4317233 +1 90 89 43
H 1.09632884 +1 111.3572302 +1 -165.3956150 +1 91 89 43
C 1.53659417 +1 53.3950767 +1 -106.2224608 +1 89 43 39
C 1.53662282 +1 137.2661775 +1 174.7269337 +1 89 43 39
H 1.09503511 +1 111.5367812 +1 -74.2025527 +1 96 89 43
H 1.09507464 +1 111.5012873 +1 -5.0710324 +1 97 89 43
H 1.09525295 +1 111.1928707 +1 165.5316630 +1 96 89 43
H 1.09528664 +1 111.2239930 +1 -125.2150251 +1 97 89 43
H 1.09575998 +1 111.3650936 +1 128.6361609 +1 90 89 43
H 1.09575771 +1 111.3406720 +1 8.6409575 +1 90 89 43
H 1.09630715 +1 111.3976362 +1 45.9443479 +1 96 89 43
H 1.09634976 +1 111.3171182 +1 114.9837864 +1 97 89 43
C 3.46546578 +1 136.7233736 +1 128.8315570 +1 69 56 55
C 1.53668574 +1 113.5187215 +1 -6.8983936 +1 106 69 56
C 1.53648995 +1 53.2504577 +1 -104.0175618 +1 106 69 56
H 1.09502966 +1 111.5333943 +1 -74.5214233 +1 108 106 69
H 1.09532908 +1 111.1981359 +1 165.2088717 +1 108 106 69
H 1.09573748 +1 111.3230038 +1 128.2499181 +1 107 106 69
H 1.09634767 +1 111.3719331 +1 45.5912623 +1 108 106 69
C 1.53700676 +1 137.1610995 +1 177.0233754 +1 106 69 56
C 1.53610331 +1 58.1755337 +1 92.0421795 +1 106 69 56
H 1.09497206 +1 111.5256580 +1 -5.3633767 +1 113 106 69
H 1.09509832 +1 111.5061161 +1 73.7196784 +1 114 106 69
H 1.09523688 +1 111.2353468 +1 -125.5619257 +1 113 106 69
H 1.09533021 +1 111.2027493 +1 -46.5234269 +1 114 106 69
H 1.09571802 +1 111.3072684 +1 8.2466387 +1 107 106 69
H 1.09556436 +1 111.4198780 +1 -111.8139454 +1 107 106 69
H 1.09635614 +1 111.2826606 +1 114.6917774 +1 113 106 69
H 1.09639613 +1 111.3659801 +1 -166.3432612 +1 114 106 69
C 3.44411722 +1 137.1393170 +1 131.8020567 +1 34 22 21
C 1.53630200 +1 114.7275696 +1 -11.1749016 +1 123 34 22
C 1.53683745 +1 135.8873305 +1 173.0198026 +1 123 34 22
H 1.09495776 +1 111.5421902 +1 -5.7838016 +1 125 123 34
H 1.09533255 +1 111.2125848 +1 -126.0222585 +1 125 123 34
H 1.09582416 +1 111.2841182 +1 8.5917358 +1 124 123 34
H 1.09643503 +1 111.2589858 +1 114.2711751 +1 125 123 34
C 1.53635087 +1 58.1982543 +1 87.1084761 +1 123 34 22
C 1.53670330 +1 52.8605706 +1 -107.3029728 +1 123 34 22
H 1.09511679 +1 111.4933516 +1 72.2443066 +1 130 123 34
H 1.09511534 +1 111.5241439 +1 -73.1004887 +1 131 123 34
H 1.09515470 +1 111.2763831 +1 -47.9817301 +1 130 123 34
H 1.09537693 +1 111.1876839 +1 166.6790309 +1 131 123 34
H 1.09560476 +1 111.4003432 +1 -111.4008165 +1 124 123 34
H 1.09563585 +1 111.4058235 +1 128.5928858 +1 124 123 34
H 1.09639957 +1 111.3193661 +1 -167.8497144 +1 130 123 34
H 1.09626316 +1 111.4307167 +1 47.0177758 +1 131 123 34
Tv 0.00000000 +0 0.0000000 +0 0.0000000 +0 2 1 3
Tv 0.00000000 +0 0.0000000 +0 0.0000000 +0 3 1 2
Tv 0.00000000 +0 0.0000000 +0 0.0000000 +0 4 1 2