/DFT/Pathway_1 1_7_Kubas_di-hydride_attempt

ATOM INFO

Atomic coordinates [Å] (optimized)

190
/DFT/Pathway_1 1_7_Kubas_di-hydride_attempt_S=1
Mo	1.649174	-0.258886	0.049121
Mo	-1.649174	0.258886	-0.049121
H	0.013020	-0.008941	-0.920587
H	-0.013020	0.008941	0.920587
H	0.724095	-0.201094	3.131945
H	-0.724095	0.201094	-3.131945
H	1.716542	0.339909	5.346135
H	-1.716542	-0.339909	-5.346135
H	4.174393	0.920249	5.463480
H	-4.174393	-0.920249	-5.463480
C	1.770035	0.078064	3.221804
C	-1.770035	-0.078064	-3.221804
C	2.336050	0.368494	4.449002
C	-2.336050	-0.368494	-4.449002
C	3.698180	0.676153	4.513216
C	-3.698180	-0.676153	-4.513216
C	4.440404	0.629225	3.342663
C	-4.440404	-0.629225	-3.342663
C	3.822401	0.320762	2.131396
C	-3.822401	-0.320762	-2.131396
C	4.539864	0.163644	0.872847
C	-4.539864	-0.163644	-0.872847
C	5.907844	0.295723	0.724596
C	-5.907844	-0.295723	-0.724596
C	6.509789	0.102431	-0.528813
C	-6.509789	-0.102431	0.528813
C	5.682644	-0.257085	-1.591221
C	-5.682644	0.257085	1.591221
C	4.308552	-0.396672	-1.403869
C	-4.308552	0.396672	1.403869
C	3.367343	-0.838862	-2.401818
C	-3.367343	0.838862	2.401818
C	3.723679	-1.234633	-3.694103
C	-3.723679	1.234633	3.694103
C	2.770462	-1.730862	-4.568953
C	-2.770462	1.730862	4.568953
C	1.454623	-1.848874	-4.101956
C	-1.454623	1.848874	4.101956
C	1.149555	-1.445225	-2.820686
C	-1.149555	1.445225	2.820686
C	7.954616	0.288768	-0.704709
C	-7.954616	-0.288768	0.704709
C	8.847153	-0.009600	0.336790
C	-8.847153	0.009600	-0.336790
C	10.215641	0.184679	0.175261
C	-10.215641	-0.184679	-0.175261
C	10.715888	0.686683	-1.027127
C	-10.715888	-0.686683	1.027127
C	9.837507	0.988201	-2.069095
C	-9.837507	-0.988201	2.069095
C	8.469382	0.789443	-1.910843
C	-8.469382	-0.789443	1.910843
C	4.068119	-2.809608	1.185174
C	-4.068119	2.809608	-1.185174
C	4.954322	-3.078466	0.132252
C	-4.954322	3.078466	-0.132252
C	6.329026	-3.098921	0.350157
C	-6.329026	3.098921	-0.350157
C	6.843477	-2.862083	1.624565
C	-6.843477	2.862083	-1.624565
C	5.972350	-2.608051	2.681062
C	-5.972350	2.608051	-2.681062
C	4.594788	-2.580781	2.464433
C	-4.594788	2.580781	-2.464433
C	1.936029	-4.184972	-0.132835
C	-1.936029	4.184972	0.132835
C	1.303695	-5.324333	0.384656
C	-1.303695	5.324333	-0.384656
C	0.981196	-6.391797	-0.451431
C	-0.981196	6.391797	0.451431
C	1.289900	-6.343151	-1.810420
C	-1.289900	6.343151	1.810420
C	1.943649	-5.225595	-2.328711
C	-1.943649	5.225595	2.328711
C	2.262138	-4.155309	-1.498107
C	-2.262138	4.155309	1.498107
C	1.110642	3.296422	1.043737
C	-1.110642	-3.296422	-1.043737
C	1.618881	3.009805	-1.831764
C	-1.618881	-3.009805	1.831764
C	1.673818	4.402470	-1.981730
C	-1.673818	-4.402470	1.981730
C	1.550068	4.971929	-3.246522
C	-1.550068	-4.971929	3.246522
C	1.407270	4.157560	-4.373627
C	-1.407270	-4.157560	4.373627
C	1.388682	2.770891	-4.232427
C	-1.388682	-2.770891	4.232427
C	1.487068	2.200181	-2.964100
C	-1.487068	-2.200181	2.964100
C	3.671479	2.809398	0.003939
C	-3.671479	-2.809398	-0.003939
C	4.529403	2.823365	-1.106879
C	-4.529403	-2.823365	1.106879
C	5.859121	3.207608	-0.967119
C	-5.859121	-3.207608	0.967119
C	6.356276	3.582909	0.281131
C	-6.356276	-3.582909	-0.281131
C	5.503261	3.606365	1.383575
C	-5.503261	-3.606365	-1.383575
C	4.168156	3.227238	1.246530
C	-4.168156	-3.227238	-1.246530
N	2.468176	0.097144	2.056698
N	-2.468176	-0.097144	-2.056698
N	3.733698	-0.171325	-0.183901
N	-3.733698	0.171325	0.183901
N	2.055498	-0.901743	-1.955098
N	-2.055498	0.901743	1.955098
P	2.235350	-2.694623	0.905590
P	-2.235350	2.694623	-0.905590
P	1.922700	2.219975	-0.201228
P	-1.922700	-2.219975	0.201228
H	5.511876	0.823110	3.365130
H	-5.511876	-0.823110	-3.365130
H	6.518526	0.590231	1.574388
H	-6.518526	-0.590231	-1.574388
H	6.115812	-0.466974	-2.567645
H	-6.115812	0.466974	2.567645
H	4.765707	-1.162615	-4.004564
H	-4.765707	1.162615	4.004564
H	3.044517	-2.040153	-5.577922
H	-3.044517	2.040153	5.577922
H	0.665756	-2.271251	-4.726424
H	-0.665756	2.271251	4.726424
H	0.150155	-1.548472	-2.420566
H	-0.150155	1.548472	2.420566
H	8.469658	-0.426738	1.271070
H	-8.469658	0.426738	-1.271070
H	10.898270	-0.062917	0.990367
H	-10.898270	0.062917	-0.990367
H	11.788748	0.842655	-1.152250
H	-11.788748	-0.842655	1.152250
H	10.221359	1.389965	-3.008820
H	-10.221359	-1.389965	3.008820
H	7.790290	1.055911	-2.722479
H	-7.790290	-1.055911	2.722479
H	6.361156	-2.431011	3.685967
H	-6.361156	2.431011	-3.685967
H	3.940716	-2.370530	3.309850
H	-3.940716	2.370530	-3.309850
H	0.485238	-7.270943	-0.034508
H	-0.485238	7.270943	0.034508
H	1.028060	-7.178458	-2.462611
H	-1.028060	7.178458	2.462611
H	2.200289	-5.178833	-3.388840
H	-2.200289	5.178833	3.388840
H	2.751172	-3.286105	-1.929738
H	-2.751172	3.286105	1.929738
H	1.434528	2.967525	2.041885
H	-1.434528	-2.967525	-2.041885
H	0.026418	3.184694	0.974621
H	-0.026418	-3.184694	-0.974621
H	1.383433	4.353840	0.918648
H	-1.383433	-4.353840	-0.918648
H	1.820980	5.047387	-1.114330
H	-1.820980	-5.047387	1.114330
H	1.578167	6.057933	-3.357968
H	-1.578167	-6.057933	3.357968
H	1.319557	4.609441	-5.363691
H	-1.319557	-4.609441	5.363691
H	1.294058	2.130656	-5.112266
H	-1.294058	-2.130656	5.112266
H	1.463160	1.120632	-2.842857
H	-1.463160	-1.120632	2.842857
H	4.154776	2.538946	-2.091475
H	-4.154776	-2.538946	2.091475
H	6.517193	3.206864	-1.837432
H	-6.517193	-3.206864	1.837432
H	7.405508	3.863780	0.390124
H	-7.405508	-3.863780	-0.390124
H	5.876961	3.920650	2.360504
H	-5.876961	-3.920650	-2.360504
H	3.527821	3.244838	2.127666
H	-3.527821	-3.244838	-2.127666
H	7.921514	-2.889725	1.792821
H	-7.921514	2.889725	-1.792821
H	7.003931	-3.297836	-0.484517
H	-7.003931	3.297836	0.484517
H	4.581217	-3.284096	-0.869383
H	-4.581217	3.284096	0.869383
H	1.044193	-5.387611	1.439566
H	-1.044193	5.387611	-1.439566
C	1.661579	-3.238272	2.563408
C	-1.661579	3.238272	-2.563408
H	1.750019	-2.411671	3.278784
H	-1.750019	2.411671	-3.278784
H	2.267183	-4.087572	2.911677
H	-2.267183	4.087572	-2.911677
H	0.608572	-3.520894	2.507013
H	-0.608572	3.520894	-2.507013

Title:	/DFT/Pathway_1 1_7_Kubas_di-hydride_attempt_S=1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6324
Program:	ADF 2016
Author:	Bandeira, Nuno
Formula:	C94H84Mo2N6P4
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(I)

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.28000	Å
Dielectric Constant (EPSL)	2.30000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

Type	Value	Units
Electrostatic Energy	-1063.0642	eV
Kinetic Energy	1003.4876	eV
Coulomb (Steric+OrbInt) Energy	-25.9756	eV
XC Energy	-1136.7001	eV
Solvation	-2.6776	eV
Dispersion Energy	-12.6596	eV
Total Bonding Energy	-1237.5896	eV


Sum-of-Fragments:	0.00000000032044
Orthogonalized Fragments:	0.00265569400051
SCF:	0.00419644213165

Factor
Cpu	31837.63
System	2844.71
Elapsed	34930.15

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2

Timing

Charge:	2
Multiplicity:	3
Spin polarization:	2