SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:59:21 2021
No. of days remaining = 363
Empirical Formula: C16 H64 N4 O20 P4 = 108 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N(Me)4H2PO4_H2O (FIJHEL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1494.54716 KCAL/MOL = -6253.18530 KJ/MOL
H.o.F. per unit cell = -373.63679 KCAL, for 4 unit cells, unit cell = C4 H16 N1 O5 P1
TOTAL ENERGY = -10200.76151 EV
ELECTRONIC ENERGY = -28549430.68814 EV
CORE-CORE REPULSION = 28539229.92663 EV
VOLUME OF UNIT CELL = 850.572 CUBIC ANGSTROMS
DENSITY = 1.477 GRAMS/CC
A = 8.106 ANGSTROMS
B = 8.233 ANGSTROMS
C = 12.836 ANGSTROMS
ALPHA = 90.174 DEGREES
BETA = 89.822 DEGREES
GAMMA = 96.807 DEGREES
GRADIENT NORM = 9.30659 = 0.89553 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.558629 EV
HOMO LUMO ENERGIES (EV) = -9.559 0.483
MOLECULAR WEIGHT = 756.5914
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.11 GPa
Tv( 110) Pressure: -0.04 GPa
Tv( 111) Pressure: 0.22 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 3 MINUTES AND 38.076 SECONDS
COMPUTATION TIME = 3 MINUTES AND 36.842 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N(Me)4H2PO4_H2O (FIJHEL)
P -0.03777828 +1 0.17762684 +1 -0.06137116 +1
O 0.36145123 +1 0.99439908 +1 1.13074764 +1
O -0.58408055 +1 0.94960430 +1 -1.23288878 +1
O 1.20903266 +1 -0.73760462 +1 -0.45287618 +1
O -1.16790245 +1 -0.90570638 +1 0.28536832 +1
H 1.10565287 +1 -1.04453755 +1 -1.45578453 +1
H -1.14991812 +1 -1.13146254 +1 1.29850609 +1
P -3.28961088 +1 6.58190908 +1 3.28735627 +1
O -3.70506537 +1 7.39120552 +1 2.09593493 +1
O -2.75837778 +1 7.36501567 +1 4.45680522 +1
O -4.52684107 +1 5.64863824 +1 3.67756479 +1
O -2.15068273 +1 5.51232152 +1 2.93320595 +1
H -4.41696433 +1 5.33515090 +1 4.67195754 +1
H -2.17122941 +1 5.28312525 +1 1.90841553 +1
P -2.66883913 +1 5.47948337 +1 -0.78751692 +1
O -3.07703490 +1 4.67005428 +1 -1.98058965 +1
O -2.13214282 +1 4.69677279 +1 0.38229177 +1
O -3.90466699 +1 6.40903604 +1 -0.39082723 +1
O -1.52901328 +1 6.55368011 +1 -1.13307150 +1
H -3.79677393 +1 6.71384064 +1 0.61090988 +1
H -1.54371764 +1 6.78121938 +1 -2.14633184 +1
P 0.59234094 +1 -0.92060378 +1 -4.13136077 +1
O 1.01639445 +1 -1.72352676 +1 -2.94004413 +1
O 0.07248640 +1 -1.71211674 +1 -5.30159348 +1
O 1.81691663 +1 0.03001174 +1 -4.52297559 +1
O -0.56083426 +1 0.13703180 +1 -3.78477311 +1
H 1.70525352 +1 0.33741785 +1 -5.51728550 +1
H -0.54401264 +1 0.37057711 +1 -2.76081309 +1
O 0.44099221 +1 4.01962437 +1 0.76002991 +1
H -0.46321754 +1 4.31188050 +1 0.52997907 +1
H 0.40883339 +1 3.06018977 +1 0.73060274 +1
O -3.70422672 +1 -2.42347629 +1 2.45269999 +1
H -2.80182254 +1 -2.13425297 +1 2.69046793 +1
H -3.67175523 +1 -3.38367064 +1 2.45542549 +1
O -3.15818435 +1 1.63840109 +1 -1.58167444 +1
H -2.25480368 +1 1.33222773 +1 -1.36244876 +1
H -3.11054752 +1 2.59635747 +1 -1.53423446 +1
O 0.99930009 +1 -4.73868394 +1 -3.35694681 +1
H 0.09835288 +1 -5.02932661 +1 -3.59624533 +1
H 0.96174029 +1 -3.77806820 +1 -3.34766048 +1
N 1.36663465 +1 3.87211030 +1 -2.88815490 +1
C -0.03352501 +1 3.34784849 +1 -2.80348372 +1
C 2.29489670 +1 2.91839103 +1 -2.19766065 +1
C 1.76209905 +1 3.99517932 +1 -4.32939805 +1
C 1.44851139 +1 5.21379093 +1 -2.22328214 +1
H -0.35621172 +1 3.25908780 +1 -1.74669391 +1
H -0.74558691 +1 4.01585816 +1 -3.31909983 +1
H -0.11427586 +1 2.34154976 +1 -3.25091926 +1
H 3.34479656 +1 3.25008676 +1 -2.29029509 +1
H 2.05789598 +1 2.85755338 +1 -1.11905988 +1
H 2.20819748 +1 1.89545984 +1 -2.60792869 +1
H 2.78220349 +1 4.40777317 +1 -4.43247464 +1
H 1.07937618 +1 4.68060876 +1 -4.87305625 +1
H 1.71644086 +1 3.01851187 +1 -4.84360543 +1
H 2.44570953 +1 5.67177029 +1 -2.36322467 +1
H 0.69456815 +1 5.90967400 +1 -2.63930556 +1
H 1.26349800 +1 5.12494111 +1 -1.13287724 +1
N -3.50864763 +1 -2.55212936 +1 -2.05818272 +1
C -2.11021772 +1 -3.07285200 +1 -2.18463010 +1
C -4.44965902 +1 -3.49746488 +1 -2.74216655 +1
C -3.87543003 +1 -2.45238305 +1 -0.60757573 +1
C -3.60399247 +1 -1.19963199 +1 -2.69864265 +1
H -1.81568738 +1 -3.14312229 +1 -3.25140944 +1
H -1.38766341 +1 -2.41273625 +1 -1.67382392 +1
H -2.01919916 +1 -4.08740576 +1 -1.75737515 +1
H -5.49713224 +1 -3.16654904 +1 -2.62313479 +1
H -4.23563338 +1 -3.54602347 +1 -3.82641382 +1
H -4.35179932 +1 -4.52618135 +1 -2.34882607 +1
H -4.88526446 +1 -2.02123227 +1 -0.47889304 +1
H -3.17123463 +1 -1.79140351 +1 -0.06055119 +1
H -3.83854033 +1 -3.44199208 +1 -0.11723743 +1
H -4.59561602 +1 -0.73956489 +1 -2.52417505 +1
H -2.83734053 +1 -0.51356325 +1 -2.28899262 +1
H -3.44757234 +1 -1.27185877 +1 -3.79419105 +1
N -4.08097713 +1 1.77904861 +1 2.03808417 +1
C -2.67583659 +1 2.28965766 +1 1.95271380 +1
C -5.00161443 +1 2.74623274 +1 1.35634650 +1
C -4.47442696 +1 1.64958766 +1 3.47932679 +1
C -4.17787879 +1 0.44317687 +1 1.36379891 +1
H -2.35541383 +1 2.38014120 +1 0.89535738 +1
H -1.97039151 +1 1.61023566 +1 2.46273539 +1
H -2.58222243 +1 3.29249753 +1 2.40502913 +1
H -6.05451100 +1 2.42683027 +1 1.45491810 +1
H -4.77054897 +1 2.80699176 +1 0.27623919 +1
H -4.89866657 +1 3.76686163 +1 1.76871469 +1
H -5.49743513 +1 1.24410545 +1 3.58183414 +1
H -3.79659605 +1 0.95447639 +1 4.01652860 +1
H -4.42099683 +1 2.62254067 +1 3.99982170 +1
H -5.17755698 +1 -0.00775512 +1 1.50773858 +1
H -3.42584835 +1 -0.26135105 +1 1.76857424 +1
H -4.00152754 +1 0.53899920 +1 0.27233070 +1
N 0.78782601 +1 -4.62385556 +1 1.17351021 +1
C -0.61180930 +1 -4.10581287 +1 1.29764555 +1
C 1.72845198 +1 -3.67546878 +1 1.85399205 +1
C 1.15337093 +1 -4.72717274 +1 -0.27719062 +1
C 0.88474845 +1 -5.97391659 +1 1.81870857 +1
H -0.90536502 +1 -4.02953625 +1 2.36438472 +1
H -1.33253458 +1 -4.77170423 +1 0.79202713 +1
H -0.70646997 +1 -3.09510795 +1 0.86283378 +1
H 2.77673576 +1 -4.00169597 +1 1.72864963 +1
H 1.52025243 +1 -3.63082834 +1 2.93966977 +1
H 1.62339380 +1 -2.64659419 +1 1.46332837 +1
H 2.16407121 +1 -5.15584750 +1 -0.40606818 +1
H 0.45072078 +1 -5.39202373 +1 -0.82127835 +1
H 1.11294844 +1 -3.73887068 +1 -0.76975867 +1
H 1.87423319 +1 -6.43650683 +1 1.64006089 +1
H 0.11408024 +1 -6.66034922 +1 1.41735840 +1
H 0.73549688 +1 -5.89651679 +1 2.91500655 +1
Tv -8.10303327 +1 0.03724049 +1 -0.23167113 +1
Tv 1.20903078 +1 0.01139207 +1 -8.14337790 +1
Tv 0.01730588 +1 12.83548282 +1 0.06000091 +1