Time stamp: Thu Mar 11 08:55:57 2021
bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUKREG01)
2257 bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUKREG01)
(Previous) bis(mu-2-Acetato)-tetramethyl-di-gold(iii) (MIRFUP)
(Back) Elements:
Au 1
P 2
C 5
Cl 1
O 1
H 16
(Z = 2)
(Periodic Table)
(Next) p-Phenylenediammonium tetrabromo-gold(iii) bromide monohydrate (GEVHAR)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.99 7.89 7.96 109.13 67.16 89.88 540.53 2.375 -112.6 calc'd using PM7
PM7: 9.99 7.69 7.57 106.80 64.70 90.97 498.87 2.573 -174.4 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 9.67 7.50 7.69 109.86 63.53 89.71 460.70 2.787 -216.5 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 02:47:58 |
Feb 25 2021 @ 13:23:18
ARC file |
Feb 28 2021 @ 08:30:27 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
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 -0.0506378 +1 0.4339613 +1
P 4.13802370 +1 0.0760781 +1 -0.0436192 +1
P 1.03259802 +1 3.7236270 +1 -0.1781729 +1
C 4.81894926 +1 -0.2605482 +1 1.6402299 +1
C 5.58489986 +1 0.0422392 +1 -1.1867503 +1
C 3.10306835 +1 -1.4661679 +1 -0.5359934 +1
C 1.53004607 +1 5.2402079 +1 0.7588949 +1
C 0.54803122 +1 4.1647922 +1 -1.9077384 +1
C -0.65214761 +1 3.3117439 +1 0.6951948 +1
P 1.44443085 +1 -1.8806700 +1 0.3830405 +1
P -1.66291747 +1 1.7533546 +1 0.1898451 +1
C 0.90724463 +1 -3.3791699 +1 -0.5605099 +1
C 1.98715176 +1 -2.3513232 +1 2.0870551 +1
C -2.23165366 +1 2.0478343 +1 -1.5455653 +1
C -3.18658180 +1 1.8363497 +1 1.2294439 +1
Au 2.59324118 +1 1.8995837 +1 -0.1658249 +1
Cl -1.86570072 +1 -5.6092158 +1 -0.6300456 +1
Cl 1.01267598 +1 1.1656554 +1 3.1737149 +1
O -1.46641123 +1 -8.7503750 +1 -1.2404844 +1
O 4.56197069 +1 -4.1932703 +1 0.3760969 +1
H 5.66581691 +1 0.4519214 +1 1.8812992 +1
H 5.21920254 +1 -1.2975963 +1 1.7568734 +1
H 4.05712558 +1 -0.1004503 +1 2.4438705 +1
H 6.32672455 +1 0.8398233 +1 -0.8980517 +1
H 6.14365520 +1 -0.9297186 +1 -1.1808594 +1
H 5.31240407 +1 0.2458457 +1 -2.2474720 +1
H 2.81794474 +1 -1.3256601 +1 -1.6425526 +1
H 3.76515626 +1 -2.4004384 +1 -0.4595293 +1
H 0.76553833 +1 6.0505243 +1 0.6944576 +1
H 1.70485524 +1 5.0132576 +1 1.8476559 +1
H 2.50285857 +1 5.6804716 +1 0.3816823 +1
H -0.30400197 +1 4.8925028 +1 -1.9690090 +1
H 1.39380318 +1 4.6061364 +1 -2.4951760 +1
H 0.26503778 +1 3.2328518 +1 -2.4767312 +1
H -1.31756243 +1 4.2402902 +1 0.5856819 +1
H -0.40053528 +1 3.1866245 +1 1.8115542 +1
H -0.03495975 +1 -3.8410672 +1 -0.1344361 +1
H 1.68035643 +1 -4.1818698 +1 -0.5673071 +1
H 0.66111811 +1 -3.1269217 +1 -1.6289156 +1
H 2.29563872 +1 -1.4310213 +1 2.6600904 +1
H 2.84068790 +1 -3.0802534 +1 2.1051089 +1
H 1.16120003 +1 -2.8018030 +1 2.6944728 +1
H -2.58839521 +1 3.0907008 +1 -1.7258819 +1
H -1.42595415 +1 1.8316223 +1 -2.2923623 +1
H -3.08788490 +1 1.3549732 +1 -1.8091314 +1
H -3.63874247 +1 2.8595203 +1 1.2840319 +1
H -3.03533163 +1 1.4977215 +1 2.2798783 +1
H -3.97658924 +1 1.1519270 +1 0.8058432 +1
H -1.68352669 +1 -7.8212029 +1 -1.0369830 +1
H -1.51363888 +1 -8.8144016 +1 -2.2018996 +1
H 4.62645510 +1 -4.1363708 +1 1.3378554 +1
H 4.78146399 +1 -5.1176677 +1 0.1575584 +1
Tv -3.91815837 +1 8.5113707 +1 3.4602173 +1
Tv -6.13727727 +1 -1.1565683 +1 -4.4809896 +1
Tv 3.33907028 +1 6.3286015 +1 -2.4551638 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) RELSCF=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUKREG01) (PM6-D3H4)
Au 0.00996109 +1 0.0021567 +1 0.0849216 +1
P 3.91863956 +1 0.1616558 +1 -0.0084804 +1
P 1.17013495 +1 3.6561051 +1 0.0471427 +1
C 4.56138458 +1 -0.1935345 +1 1.7293774 +1
C 5.48640476 +1 0.3098251 +1 -1.0472810 +1
C 3.06252315 +1 -1.4349294 +1 -0.6098713 +1
C 1.76550128 +1 5.1989516 +1 0.9491232 +1
C 0.81514772 +1 4.2768384 +1 -1.6922316 +1
C -0.56379248 +1 3.3020343 +1 0.7644187 +1
P 1.32458714 +1 -1.7906551 +1 0.0974955 +1
P -1.41539179 +1 1.7064961 +1 0.1561251 +1
C 0.71623346 +1 -3.3243120 +1 -0.8138523 +1
C 1.66858369 +1 -2.4169946 +1 1.8359118 +1
C -2.05473152 +1 2.0606716 +1 -1.5829773 +1
C -2.98984579 +1 1.5510565 +1 1.1796940 +1
Au 2.48301220 +1 1.8598502 +1 0.0656131 +1
Cl -2.20814985 +1 -5.5842869 +1 -0.0666881 +1
Cl 1.19838665 +1 0.9704522 +1 2.4200806 +1
O -1.63154589 +1 -8.7126635 +1 -1.4503646 +1
O 4.42836441 +1 -4.0531369 +1 0.5748682 +1
H 3.80345237 +1 0.2161878 +1 2.4423099 +1
H 5.55186592 +1 0.3112643 +1 1.8459846 +1
H 4.67158969 +1 -1.2885655 +1 1.8841569 +1
H 6.17881657 +1 1.0276736 +1 -0.5418606 +1
H 5.99501224 +1 -0.6719716 +1 -1.1688573 +1
H 5.22805889 +1 0.7079723 +1 -2.0493109 +1
H 2.92836668 +1 -1.3292002 +1 -1.7184800 +1
H 3.71551858 +1 -2.3188240 +1 -0.3827826 +1
H 0.99002059 +1 5.9874035 +1 0.8493008 +1
H 1.90800461 +1 4.9711374 +1 2.0345775 +1
H 2.72351263 +1 5.5662312 +1 0.5029123 +1
H -0.09578577 +1 4.9196648 +1 -1.7122174 +1
H 1.68769787 +1 4.8579386 +1 -2.0504199 +1
H 0.64770334 +1 3.3874812 +1 -2.3526150 +1
H -1.21640666 +1 4.1873716 +1 0.5441164 +1
H -0.42180808 +1 3.1929936 +1 1.8718309 +1
H -0.25010467 +1 -3.6785810 +1 -0.3758139 +1
H 1.47609958 +1 -4.1267031 +1 -0.7138345 +1
H 0.58578187 +1 -3.0878061 +1 -1.8999399 +1
H 1.85684781 +1 -1.5283456 +1 2.4928088 +1
H 2.56523631 +1 -3.0792843 +1 1.8520647 +1
H 0.78434666 +1 -2.9770425 +1 2.1987143 +1
H -2.19690185 +1 3.1526028 +1 -1.7312709 +1
H -1.28093623 +1 1.6778553 +1 -2.2936734 +1
H -3.02918950 +1 1.5268452 +1 -1.7098735 +1
H -3.49100846 +1 2.5348388 +1 1.3111991 +1
H -2.74603893 +1 1.1312087 +1 2.1762214 +1
H -3.67982186 +1 0.8455794 +1 0.6523393 +1
H -1.86162359 +1 -7.7817125 +1 -1.2373939 +1
H -1.71817806 +1 -8.8736100 +1 -2.4105637 +1
H 4.47852163 +1 -3.9081840 +1 1.5422045 +1
H 4.62792692 +1 -4.9866471 +1 0.3549476 +1
Tv -3.73805799 +1 8.2624104 +1 3.3442445 +1
Tv -6.17023598 +1 -1.0814270 +1 -4.1165662 +1
Tv 3.50109226 +1 6.4808008 +1 -2.1958207 +1