SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:29:55 2021
No. of days remaining = 364
Empirical Formula: C30 H54 P18 = 102 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-Methyl-triphosphatricycloheptane (FATYUU)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -158.63797 KCAL/MOL = -663.74127 KJ/MOL
H.o.F. per unit cell = -26.43966 KCAL, for 6 unit cells, unit cell = C5 H9 P3
TOTAL ENERGY = -7581.99532 EV
ELECTRONIC ENERGY = -18590280.48529 EV
CORE-CORE REPULSION = 18582698.48997 EV
VOLUME OF UNIT CELL = 1234.452 CUBIC ANGSTROMS
DENSITY = 1.308 GRAMS/CC
A = 15.627 ANGSTROMS
B = 9.599 ANGSTROMS
C = 9.453 ANGSTROMS
ALPHA = 119.473 DEGREES
BETA = 90.285 DEGREES
GAMMA = 89.769 DEGREES
GRADIENT NORM = 13.88434 = 1.37475 PER ATOM
NO. OF FILLED LEVELS = 132
IONIZATION POTENTIAL = 11.545626 EV
HOMO LUMO ENERGIES (EV) = -11.546 -2.650
MOLECULAR WEIGHT = 972.2843
Pressure required to constrain translation vectors
Tv( 103) Pressure: 0.36 GPa
Tv( 104) Pressure: 0.32 GPa
Tv( 105) Pressure: 0.42 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 9 MINUTES AND 54.425 SECONDS
COMPUTATION TIME = 9 MINUTES AND 49.105 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-Methyl-triphosphatricycloheptane (FATYUU)
P 0.09789808 +1 -0.01613738 +1 0.10090436 +1
C 2.10937486 +1 0.00987589 +1 0.09522693 +1
C 2.52881724 +1 1.51391036 +1 -0.00028058 +1
C 4.04162397 +1 1.64242096 +1 0.00841837 +1
H 2.51110039 +1 -0.47517760 +1 1.01063181 +1
H 2.49009690 +1 -0.59084604 +1 -0.76354555 +1
H 4.52776965 +1 0.84497777 +1 -0.56929969 +1
P -0.06030352 +1 1.85279111 +1 -1.20419914 +1
P -0.08517329 +1 2.04518372 +1 1.07130009 +1
C 1.93327618 +1 2.10962809 +1 -1.31902289 +1
C 1.90701270 +1 2.28024269 +1 1.21437876 +1
H 4.37831523 +1 2.59465622 +1 -0.41961885 +1
H 4.45333019 +1 1.58909654 +1 1.02374679 +1
H 2.34187626 +1 1.60428128 +1 -2.22193398 +1
H 2.16454443 +1 3.19369816 +1 -1.43578338 +1
H 2.17895286 +1 3.35848291 +1 1.20370217 +1
H 2.25837010 +1 1.87643432 +1 2.19310915 +1
P -5.28007760 +1 1.79379733 +1 5.13671072 +1
C -3.27201743 +1 1.82496519 +1 5.10884290 +1
C -2.85964548 +1 3.33068602 +1 5.00344468 +1
C -1.34814809 +1 3.46476155 +1 4.99316387 +1
H -2.85958429 +1 1.34483829 +1 6.02280196 +1
H -2.89831142 +1 1.22153619 +1 4.24901166 +1
H -0.86892898 +1 2.68564509 +1 4.38613137 +1
P -5.45886006 +1 3.65880840 +1 3.82929731 +1
P -5.45827105 +1 3.85704715 +1 6.10582580 +1
C -3.47249201 +1 3.92183631 +1 3.69005052 +1
C -3.46747472 +1 4.09761568 +1 6.22487213 +1
H -1.02334675 +1 4.43082508 +1 4.58827695 +1
H -0.92086409 +1 3.38269083 +1 6.00078504 +1
H -3.07376535 +1 3.41619335 +1 2.78290081 +1
H -3.24781462 +1 5.00696205 +1 3.56763180 +1
H -3.19886006 +1 5.17659302 +1 6.21008005 +1
H -3.10252820 +1 3.69746632 +1 7.20030654 +1
P -10.13357075 +1 -3.02766038 +1 -4.85079030 +1
C -8.12451745 +1 -2.99433709 +1 -4.86535443 +1
C -7.71152594 +1 -1.48870752 +1 -4.96918208 +1
C -6.20019514 +1 -1.35223485 +1 -4.96871944 +1
H -7.71830624 +1 -3.47271869 +1 -3.94816509 +1
H -7.74577451 +1 -3.59811896 +1 -5.72282833 +1
H -5.71141982 +1 -2.15974958 +1 -5.52984218 +1
P -10.30554842 +1 -1.16573208 +1 -6.16106211 +1
P -10.31984723 +1 -0.96283571 +1 -3.88562353 +1
C -8.31744254 +1 -0.90038052 +1 -6.28758949 +1
C -8.33030573 +1 -0.72071495 +1 -3.75337090 +1
H -5.86999803 +1 -0.40787598 +1 -5.41874541 +1
H -5.78489996 +1 -1.38088089 +1 -3.95358025 +1
H -7.91288696 +1 -1.40818354 +1 -7.19037271 +1
H -8.09206539 +1 0.18466127 +1 -6.41073304 +1
H -8.06366282 +1 0.35850999 +1 -3.76889382 +1
H -7.97360849 +1 -1.11963945 +1 -2.77438103 +1
P -4.08018209 +1 2.26748888 +1 -0.12078881 +1
C -6.08989071 +1 2.24543557 +1 -0.11621830 +1
C -6.51165037 +1 0.74182442 +1 -0.01619695 +1
C -8.02399405 +1 0.61413138 +1 -0.02611822 +1
H -6.49110153 +1 2.72672837 +1 -1.03373796 +1
H -6.47114804 +1 2.84990639 +1 0.74003517 +1
H -8.51058053 +1 1.41112004 +1 0.55068057 +1
P -3.92505221 +1 0.40183940 +1 1.19077012 +1
P -3.89879974 +1 0.20358033 +1 -1.08428223 +1
C -5.91753907 +1 0.14909401 +1 1.30451906 +1
C -5.89030210 +1 -0.02843541 +1 -1.22851718 +1
H -8.36116396 +1 -0.33857263 +1 0.40179165 +1
H -8.43515367 +1 0.66728669 +1 -1.04203382 +1
H -6.32632156 +1 0.65784118 +1 2.20562900 +1
H -6.15055624 +1 -0.93501009 +1 1.42370515 +1
H -6.16335907 +1 -1.10592016 +1 -1.21590180 +1
H -6.23983520 +1 0.37328002 +1 -2.20924687 +1
P 1.29633993 +1 0.46009686 +1 -5.14654115 +1
C -0.71079236 +1 0.42624466 +1 -5.11566572 +1
C -1.12122037 +1 -1.08098478 +1 -5.01349373 +1
C -2.63183909 +1 -1.21745835 +1 -5.00068706 +1
H -1.12567120 +1 0.90825507 +1 -6.02760781 +1
H -1.08440017 +1 1.02595319 +1 -4.25310263 +1
H -3.10953243 +1 -0.44998845 +1 -4.37869407 +1
P 1.47913822 +1 -1.40755757 +1 -3.84492587 +1
P 1.47551026 +1 -1.60285676 +1 -6.12088263 +1
C -0.50556177 +1 -1.67438765 +1 -3.70291242 +1
C -0.51447484 +1 -1.84397912 +1 -6.23794764 +1
H -2.95341601 +1 -2.19169759 +1 -4.61144658 +1
H -3.06306846 +1 -1.11871618 +1 -6.00507612 +1
H -0.90383312 +1 -1.17173322 +1 -2.79415885 +1
H -0.72874770 +1 -2.76065438 +1 -3.58225819 +1
H -0.78170659 +1 -2.92311537 +1 -6.22572317 +1
H -0.88006906 +1 -1.44159005 +1 -7.21216253 +1
P 6.15237127 +1 5.28611773 +1 4.83602529 +1
C 4.14432401 +1 5.25405109 +1 4.84905939 +1
C 3.73007481 +1 3.74837512 +1 4.95270033 +1
C 2.21852271 +1 3.61290691 +1 4.95295566 +1
H 3.73856090 +1 5.73305045 +1 3.93180988 +1
H 3.76510628 +1 5.85727434 +1 5.70641126 +1
H 1.73079123 +1 4.41984045 +1 5.51546949 +1
P 6.32333879 +1 3.42181041 +1 6.14324185 +1
P 6.33685603 +1 3.21971765 +1 3.86920590 +1
C 4.33463674 +1 3.15909769 +1 6.27051095 +1
C 4.34789720 +1 2.97992956 +1 3.73649282 +1
H 1.88861133 +1 2.66821901 +1 5.40316813 +1
H 1.80233864 +1 3.64191451 +1 3.93875192 +1
H 3.93088671 +1 3.66707320 +1 7.17439521 +1
H 4.10887879 +1 2.07423863 +1 6.39359183 +1
H 4.08076973 +1 1.90049626 +1 3.75161661 +1
H 3.99102290 +1 3.37969337 +1 2.75810833 +1
Tv 15.57825410 +1 1.22237060 +1 -0.12178078 +1
Tv 0.59965469 +1 -7.71380752 +1 -5.68098236 +1
Tv 0.11378369 +1 -1.11630493 +1 9.38657894 +1