SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:42:09 2021
No. of days remaining = 365
Empirical Formula: C18 H72 N6 B6 = 102 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Trimethylamine)-borane (ZZZVPE02)
h=-34.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -279.48943 KCAL/MOL = -1169.38378 KJ/MOL
H.o.F. per unit cell = -46.58157 KCAL, for 6 unit cells, unit cell = C3 H12 N1 B1
TOTAL ENERGY = -4644.50784 EV
ELECTRONIC ENERGY = -17598661.36504 EV
CORE-CORE REPULSION = 17594016.85721 EV
VOLUME OF UNIT CELL = 395.148 CUBIC ANGSTROMS
DENSITY = 0.920 GRAMS/CC
A = 5.889 ANGSTROMS
B = 8.814 ANGSTROMS
C = 8.851 ANGSTROMS
ALPHA = 120.682 DEGREES
BETA = 89.914 DEGREES
GAMMA = 89.996 DEGREES
VOLUME OF CLUSTER = 790.29627 ANGSTROMS**3 = 475.927 CM**3/MOLE
GRADIENT NORM = 6.62880 = 0.65635 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 11.460276 EV
HOMO LUMO ENERGIES (EV) = -11.460 0.367
MOLECULAR WEIGHT = 437.6670
Pressure required to constrain translation vectors
Tv( 103) Pressure: 0.34 GPa
Tv( 104) Pressure: 0.06 GPa
Tv( 105) Pressure: 0.24 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 3 MINUTES AND 31.078 SECONDS
COMPUTATION TIME = 3 MINUTES AND 29.788 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Trimethylamine)-borane (ZZZVPE02)
h=-34.1 hr=crc
N -0.00419324 +1 0.00882973 +1 -0.01073522 +1
C 1.49180413 +1 0.01540220 +1 -0.00932278 +1
B -0.56248758 +1 1.49038081 +1 -0.01248057 +1
H 1.90996987 +1 -1.00624565 +1 -0.01819210 +1
H 1.88375979 +1 0.54625943 +1 -0.89370668 +1
H -0.21929294 +1 2.17550619 +1 0.90365159 +1
C -0.47722475 +1 -0.72561504 +1 -1.22513024 +1
C -0.47477168 +1 -0.72623811 +1 1.20397185 +1
H -0.09813220 +1 -1.76180892 +1 -1.25541139 +1
H -0.10205029 +1 -1.76487368 +1 1.23345877 +1
H -1.58016362 +1 -0.76891299 +1 -1.24928619 +1
H -0.12952596 +1 -0.22080402 +1 2.12325381 +1
H -1.57722132 +1 -0.76620304 +1 1.23443301 +1
H -0.13983144 +1 -0.21674690 +1 -2.14434771 +1
H 1.87746757 +1 0.52839876 +1 0.88914225 +1
H -0.26410723 +1 2.15479093 +1 -0.95957525 +1
H -1.75180909 +1 1.59631446 +1 0.01792074 +1
N 3.13716023 +1 -0.91389527 +1 -4.53631133 +1
C 4.63306692 +1 -0.90507866 +1 -4.53289912 +1
B 2.57722570 +1 0.56712222 +1 -4.55154775 +1
H 5.05346856 +1 -1.92617649 +1 -4.53372928 +1
H 5.02260776 +1 -0.38308920 +1 -5.42430059 +1
H 2.92176882 +1 1.25733772 +1 -3.63991492 +1
C 2.67120001 +1 -1.65708458 +1 -5.74787530 +1
C 2.65818012 +1 -1.64276288 +1 -3.32035187 +1
H 3.04576113 +1 -2.69522555 +1 -5.76950347 +1
H 3.03177510 +1 -2.68100814 +1 -3.28636427 +1
H 1.56910691 +1 -1.69926493 +1 -5.77883413 +1
H 2.99369706 +1 -1.13226494 +1 -2.40084987 +1
H 1.55565394 +1 -1.68475363 +1 -3.29879978 +1
H 3.01824514 +1 -1.15516118 +1 -6.66795472 +1
H 5.02112098 +1 -0.38243957 +1 -3.64134855 +1
H 2.87792772 +1 1.22526567 +1 -5.50225109 +1
H 1.38729499 +1 0.67251250 +1 -4.52613144 +1
N -1.07960464 +1 -4.58405712 +1 -4.54287428 +1
C 0.41670046 +1 -4.57216212 +1 -4.53963362 +1
B -1.64353784 +1 -3.10528819 +1 -4.54923976 +1
H 0.83730074 +1 -5.59278424 +1 -4.53160429 +1
H 0.80477560 +1 -4.05360332 +1 -5.43372128 +1
H -1.29988146 +1 -2.41796901 +1 -3.63503521 +1
C -1.55100766 +1 -5.32317670 +1 -5.75499845 +1
C -1.55040812 +1 -5.31793054 +1 -3.32728769 +1
H -1.17368122 +1 -6.36035071 +1 -5.78408773 +1
H -1.16839974 +1 -6.35344475 +1 -3.29365799 +1
H -2.65382128 +1 -5.36869432 +1 -5.77898030 +1
H -1.21525939 +1 -4.80707272 +1 -2.40829309 +1
H -2.65301448 +1 -5.36664229 +1 -3.30480217 +1
H -1.21435359 +1 -4.81638906 +1 -6.67622453 +1
H 0.80278193 +1 -4.04447493 +1 -3.65028102 +1
H -1.34880118 +1 -2.44325198 +1 -5.49875192 +1
H -2.83301844 +1 -3.00123541 +1 -4.51905917 +1
N -2.06837054 +1 5.53092682 +1 -0.00707143 +1
C -0.57249525 +1 5.53804696 +1 -0.00685254 +1
B -2.62642869 +1 7.01160273 +1 -0.00627977 +1
H -0.15415290 +1 4.51647919 +1 -0.01705564 +1
H -0.18164551 +1 6.06712144 +1 -0.89261403 +1
H -2.28312616 +1 7.69643351 +1 0.90933052 +1
C -2.54045388 +1 4.79606422 +1 -1.22183953 +1
C -2.54003052 +1 4.79650941 +1 1.20739916 +1
H -2.16096197 +1 3.75993690 +1 -1.25293797 +1
H -2.16695855 +1 3.75803380 +1 1.23721914 +1
H -3.64322213 +1 4.75132894 +1 -1.24659923 +1
H -2.19567192 +1 5.30288498 +1 2.12694321 +1
H -3.64266583 +1 4.75584181 +1 1.23581811 +1
H -2.20201714 +1 5.30460579 +1 -2.14097764 +1
H -0.18514037 +1 6.05115410 +1 0.89085100 +1
H -2.32510748 +1 7.67554722 +1 -0.95272208 +1
H -3.81599383 +1 7.11861746 +1 0.02129998 +1
N 1.07523496 +1 4.60536565 +1 -4.53544192 +1
C 2.57123610 +1 4.61461152 +1 -4.53260976 +1
B 0.51541506 +1 6.08573055 +1 -4.54993668 +1
H 2.99135497 +1 3.59359347 +1 -4.53427772 +1
H 2.96029548 +1 5.13693939 +1 -5.42406135 +1
H 0.85885351 +1 6.77616906 +1 -3.63848787 +1
C 0.60916291 +1 3.86232205 +1 -5.74704096 +1
C 0.59588289 +1 3.87663932 +1 -3.31975748 +1
H 0.98507166 +1 2.82464400 +1 -5.77001401 +1
H 0.96968566 +1 2.83831324 +1 -3.28626900 +1
H -0.49302861 +1 3.81993401 +1 -5.77741668 +1
H 0.93145371 +1 4.38709375 +1 -2.40021043 +1
H -0.50698112 +1 3.83433253 +1 -3.29893351 +1
H 0.95557385 +1 4.36549533 +1 -6.66661594 +1
H 2.95934591 +1 5.13710232 +1 -3.64081485 +1
H 0.81340096 +1 6.74617329 +1 -5.49979550 +1
H -0.67427273 +1 6.19168340 +1 -4.52354918 +1
N -3.14069752 +1 0.93140615 +1 -4.54320823 +1
C -1.64425713 +1 0.94503468 +1 -4.53853329 +1
B -3.70424561 +1 2.40939244 +1 -4.55160904 +1
H -1.22269096 +1 -0.07486155 +1 -4.52982616 +1
H -1.25613025 +1 1.46519158 +1 -5.43155645 +1
H -3.36270401 +1 3.09733207 +1 -3.63745153 +1
C -3.61219903 +1 0.19231703 +1 -5.75528695 +1
C -3.61273599 +1 0.19938112 +1 -3.32708319 +1
H -3.23434848 +1 -0.84424995 +1 -5.78373778 +1
H -3.23153637 +1 -0.83619104 +1 -3.29269499 +1
H -4.71466354 +1 0.14731592 +1 -5.77951143 +1
H -3.27830324 +1 0.71053874 +1 -2.40797648 +1
H -4.71542271 +1 0.15181374 +1 -3.30425734 +1
H -3.27604774 +1 0.69926275 +1 -6.67675124 +1
H -1.25948379 +1 1.47344290 +1 -3.64933735 +1
H -3.40990953 +1 3.07170078 +1 -5.50060701 +1
H -4.89334745 +1 2.51371386 +1 -4.52235319 +1
Tv -4.10851503 +1 11.03858784 +1 0.05286895 +1
Tv 7.19383819 +1 2.65732807 +1 4.34514313 +1
Tv -7.19743671 +1 -2.68576944 +1 4.39644424 +1