SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:23:18 2021
No. of days remaining = 364
Empirical Formula: C10 H32 O2 Au2 P4 Cl2 = 52 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUREG01)
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -348.89962 KCAL/MOL = -1459.79600 KJ/MOL
H.o.F. per unit cell = -174.44981 KCAL, for 2 unit cells, unit cell = C5 H16 O1 Au1 P2 Cl1
TOTAL ENERGY = -4866.38285 EV
ELECTRONIC ENERGY = -13231803.77417 EV
CORE-CORE REPULSION = 13226937.39132 EV
VOLUME OF UNIT CELL = 498.871 CUBIC ANGSTROMS
DENSITY = 2.573 GRAMS/CC
A = 9.988 ANGSTROMS
B = 7.687 ANGSTROMS
C = 7.565 ANGSTROMS
ALPHA = 106.804 DEGREES
BETA = 64.704 DEGREES
GAMMA = 90.972 DEGREES
GRADIENT NORM = 3.82889 = 0.53097 PER ATOM
NO. OF FILLED LEVELS = 70
IONIZATION POTENTIAL = 9.305215 EV
HOMO LUMO ENERGIES (EV) = -9.305 -0.345
MOLECULAR WEIGHT = 773.0956
Pressure required to constrain translation vectors
Tv( 53) Pressure: -0.10 GPa
Tv( 54) Pressure: -0.08 GPa
Tv( 55) Pressure: -0.18 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 14.285 SECONDS
COMPUTATION TIME = 14.000 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUREG01)
Au -0.11187597 +1 -0.05063784 +1 0.43396129 +1
P 4.13802370 +1 0.07607806 +1 -0.04361924 +1
P 1.03259802 +1 3.72362697 +1 -0.17817294 +1
C 4.81894926 +1 -0.26054820 +1 1.64022985 +1
C 5.58489986 +1 0.04223917 +1 -1.18675029 +1
C 3.10306835 +1 -1.46616788 +1 -0.53599341 +1
C 1.53004607 +1 5.24020793 +1 0.75889492 +1
C 0.54803122 +1 4.16479218 +1 -1.90773841 +1
C -0.65214761 +1 3.31174394 +1 0.69519483 +1
P 1.44443085 +1 -1.88067002 +1 0.38304048 +1
P -1.66291747 +1 1.75335462 +1 0.18984514 +1
C 0.90724463 +1 -3.37916987 +1 -0.56050994 +1
C 1.98715176 +1 -2.35132316 +1 2.08705510 +1
C -2.23165366 +1 2.04783430 +1 -1.54556530 +1
C -3.18658180 +1 1.83634974 +1 1.22944390 +1
Au 2.59324118 +1 1.89958370 +1 -0.16582491 +1
Cl -1.86570072 +1 -5.60921584 +1 -0.63004557 +1
Cl 1.01267598 +1 1.16565538 +1 3.17371488 +1
O -1.46641123 +1 -8.75037503 +1 -1.24048439 +1
O 4.56197069 +1 -4.19327034 +1 0.37609690 +1
H 5.66581691 +1 0.45192140 +1 1.88129918 +1
H 5.21920254 +1 -1.29759627 +1 1.75687339 +1
H 4.05712558 +1 -0.10045030 +1 2.44387053 +1
H 6.32672455 +1 0.83982333 +1 -0.89805167 +1
H 6.14365520 +1 -0.92971862 +1 -1.18085939 +1
H 5.31240407 +1 0.24584572 +1 -2.24747204 +1
H 2.81794474 +1 -1.32566007 +1 -1.64255263 +1
H 3.76515626 +1 -2.40043842 +1 -0.45952930 +1
H 0.76553833 +1 6.05052426 +1 0.69445761 +1
H 1.70485524 +1 5.01325757 +1 1.84765586 +1
H 2.50285857 +1 5.68047158 +1 0.38168233 +1
H -0.30400197 +1 4.89250283 +1 -1.96900901 +1
H 1.39380318 +1 4.60613639 +1 -2.49517599 +1
H 0.26503778 +1 3.23285185 +1 -2.47673118 +1
H -1.31756243 +1 4.24029017 +1 0.58568189 +1
H -0.40053528 +1 3.18662454 +1 1.81155425 +1
H -0.03495975 +1 -3.84106723 +1 -0.13443609 +1
H 1.68035643 +1 -4.18186978 +1 -0.56730709 +1
H 0.66111811 +1 -3.12692171 +1 -1.62891560 +1
H 2.29563872 +1 -1.43102132 +1 2.66009044 +1
H 2.84068790 +1 -3.08025335 +1 2.10510892 +1
H 1.16120003 +1 -2.80180301 +1 2.69447276 +1
H -2.58839521 +1 3.09070084 +1 -1.72588186 +1
H -1.42595415 +1 1.83162235 +1 -2.29236233 +1
H -3.08788490 +1 1.35497324 +1 -1.80913140 +1
H -3.63874247 +1 2.85952032 +1 1.28403190 +1
H -3.03533163 +1 1.49772149 +1 2.27987834 +1
H -3.97658924 +1 1.15192700 +1 0.80584320 +1
H -1.68352669 +1 -7.82120290 +1 -1.03698299 +1
H -1.51363888 +1 -8.81440157 +1 -2.20189964 +1
H 4.62645510 +1 -4.13637084 +1 1.33785541 +1
H 4.78146399 +1 -5.11766772 +1 0.15755835 +1
Tv -3.91815837 +1 8.51137067 +1 3.46021728 +1
Tv -6.13727727 +1 -1.15656827 +1 -4.48098963 +1
Tv 3.33907028 +1 6.32860148 +1 -2.45516378 +1