Temephos_CONF578_water

Title:	Temephos_CONF578_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392016
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF578_water
S	0.026855	-3.026088	-0.383079
S	-5.448507	-0.251950	3.155805
S	5.109298	0.890368	-2.956160
P	-5.618871	0.745130	1.534172
P	5.671735	0.902080	-1.123778
O	-4.984165	0.055759	0.207339
O	4.500828	0.827128	-0.008466
O	-4.967778	2.190112	1.624937
O	-7.078475	1.059865	0.985061
O	6.611021	-0.285481	-0.636263
O	6.469145	2.182015	-0.615862
C	-1.431929	-2.044957	-0.185532
C	1.327997	-1.832211	-0.267868
C	-3.796491	-0.629572	0.134861
C	3.455810	-0.072387	-0.121952
C	-2.551790	-2.370098	-0.943859
C	2.461230	-2.164947	0.465710
C	-1.510277	-1.008306	0.738668
C	1.270703	-0.610225	-0.934389
C	-3.738872	-1.676141	-0.771137
C	3.538301	-1.291560	0.526212
C	-2.681145	-0.283959	0.886277
C	2.328076	0.278540	-0.849608
C	-4.874381	3.073429	0.493668
C	-8.050784	0.017874	0.829971
C	7.639702	-0.819548	-1.479984
C	6.030358	3.504225	-0.952424
H	-2.506912	-3.164609	-1.677675
H	2.511280	-3.105120	0.999432
H	-0.654037	-0.743953	1.344935
H	0.399387	-0.340860	-1.516796
H	-4.610450	-1.934970	-1.358340
H	4.418129	-1.551888	1.099787
H	-2.702423	0.540549	1.586111
H	2.277421	1.235925	-1.350303
H	-4.303178	3.935734	0.825763
H	-5.861285	3.400923	0.170229
H	-4.352327	2.602309	-0.338339
H	-8.245054	-0.476989	1.781305
H	-8.962318	0.493248	0.479045
H	-7.724944	-0.718389	0.095311
H	7.226304	-1.173659	-2.423714
H	8.411390	-0.075631	-1.675137
H	8.076260	-1.656293	-0.941878
H	5.024412	3.694918	-0.577907
H	6.724228	4.190974	-0.475333
H	6.053554	3.658738	-2.030632

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.769629
S1	C12	1.769094
S2	P4	1.911252
S3	P5	1.916793
P4	O8	1.587493
P4	O9	1.590919
P4	O6	1.624368
P5	O11	1.591250
P5	O7	1.618815
P5	O10	1.590670
O6	C14	1.373136
O7	C15	1.383499
O8	C24	1.438312
O9	C25	1.433591
O10	C26	1.433624
O11	C27	1.433195
C12	C16	1.390994
C12	C18	1.391017
C13	C17	1.390348
C13	C19	1.393120
C14	C22	1.388550
C14	C20	1.385445
C15	C23	1.387234
C15	C21	1.383222
C16	H28	1.082473
C16	C20	1.385847
C17	H29	1.082261
C17	C21	1.388001
C18	C22	1.384702
C18	H30	1.081938
C19	H31	1.082103
C19	C23	1.383882
C20	H32	1.082335
C21	H33	1.082061
C22	H34	1.081681
C23	H35	1.081595
C24	H36	1.086338
C24	H38	1.089371
C24	H37	1.088965
C25	H40	1.086289
C25	H41	1.089945
C25	H39	1.089801
C26	H43	1.089495
C26	H42	1.089458
C26	H44	1.086408
C27	H47	1.089470
C27	H45	1.090208
C27	H46	1.086598

Solvation input


CPCM Dielectric	-0.03755459Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72118475	Eh
Nuclear Repulsion	3262.23161987	Eh
Electronic Energy	-6212.95280461	Eh
One Electron Energy	-10555.87931102	Eh
Two Electron Energy	4342.92650641	Eh
Potential Energy	-5893.27096850	Eh
Kinetic Energy	2942.54978375	Eh
Virial Ratio	2.00277698
Dispersion correction	-0.023392895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29060	-1.13166	0.15894
y	7.51429	-6.15401	1.36028
z	-5.82519	4.41060	-1.41459
μ [Debye]			5.00463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72118475	Eh
Final Single Point Energy	-2950.74457764
CPCM Dielectric	-0.03755459	Eh
Nuclear Repulsion	3262.23161987	Eh
Dispersion correction	-0.023392895	Eh

Report data

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