Temephos_CONF495_gas

Title:	Temephos_CONF495_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392650
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_CONF495_gas
S	-0.143517	-2.733077	-0.835655
S	-5.228710	2.428073	-0.754831
S	6.618326	-0.997378	-1.426651
P	-5.859785	1.191490	0.555273
P	5.942051	0.365645	-0.268419
O	-4.765722	0.265721	1.296502
O	4.861051	-0.074418	0.846954
O	-6.898190	0.083158	0.072321
O	-6.608825	1.803232	1.822903
O	6.946733	1.055832	0.753698
O	5.256555	1.611988	-1.009517
C	-1.471991	-1.755643	-0.202408
C	1.304176	-1.880767	-0.286998
C	-3.696294	-0.379458	0.738736
C	3.687145	-0.673046	0.450992
C	-2.511639	-1.422053	-1.059369
C	1.376293	-0.497179	-0.161005
C	-1.555974	-1.392358	1.139326
C	2.436165	-2.650568	-0.035741
C	-3.633688	-0.750809	-0.594346
C	2.563522	0.105865	0.220892
C	-2.651641	-0.689424	1.602167
C	3.632998	-2.049645	0.315590
C	-7.989633	0.429474	-0.772897
C	-6.108037	2.961482	2.480369
C	8.216067	1.511456	0.304402
C	4.811573	1.559098	-2.360623
H	-2.450971	-1.689146	-2.106050
H	0.505737	0.115110	-0.354814
H	-0.759009	-1.653322	1.823043
H	2.385196	-3.728891	-0.114486
H	-4.432712	-0.517017	-1.283317
H	2.618251	1.180073	0.338458
H	-2.714446	-0.399860	2.642589
H	4.516519	-2.645548	0.498819
H	-8.732897	1.015458	-0.231380
H	-8.440948	-0.504000	-1.099028
H	-7.651681	0.994272	-1.642819
H	-5.191626	2.736143	3.027508
H	-5.912225	3.766041	1.770465
H	-6.872726	3.277613	3.185164
H	8.772024	1.810622	1.189291
H	8.760533	0.721193	-0.214677
H	8.115214	2.372523	-0.358570
H	3.901405	0.965200	-2.453021
H	4.602127	2.584329	-2.656473
H	5.573985	1.136776	-3.015570

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	1.767278
S1	C12	1.766698
S2	P4	1.908865
S3	P5	1.912245
P4	O8	1.593715
P4	O6	1.613519
P4	O9	1.594420
P5	O10	1.590744
P5	O11	1.603902
P5	O7	1.614396
O6	C14	1.367858
O7	C15	1.375935
O8	C24	1.423227
O9	C25	1.422882
O10	C26	1.421502
O11	C27	1.423479
C12	C18	1.392580
C12	C16	1.387996
C13	C19	1.391806
C13	C17	1.391183
C14	C22	1.390285
C14	C20	1.385254
C15	C21	1.386426
C15	C23	1.384301
C16	C20	1.387735
C16	H28	1.081924
C17	H29	1.081817
C17	C21	1.385287
C18	C22	1.381602
C18	H30	1.082000
C19	C23	1.384540
C19	H31	1.082395
C20	H32	1.080638
C21	H33	1.082007
C22	H34	1.081790
C23	H35	1.081334
C24	H38	1.090859
C24	H36	1.090440
C24	H37	1.086932
C25	H40	1.090698
C25	H39	1.090847
C25	H41	1.086933
C26	H44	1.091393
C26	H42	1.087022
C26	H43	1.091055
C27	H47	1.090222
C27	H46	1.087425
C27	H45	1.090714

Total SCF energy

	Value	Units
Total Energy	-2950.70929709	Eh
Nuclear Repulsion	3251.99450815	Eh
Electronic Energy	-6202.70380525	Eh
One Electron Energy	-10534.25339547	Eh
Two Electron Energy	4331.54959022	Eh
Potential Energy	-5893.34647073	Eh
Kinetic Energy	2942.63717363	Eh
Virial Ratio	2.00274316
Dispersion correction	-0.023139843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34757	2.45051	-0.89705
y	9.42936	-8.33773	1.09163
z	-0.84725	1.15467	0.30742
μ [Debye]			3.67541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70929709	Eh
Final Single Point Energy	-2950.73243694
Nuclear Repulsion	3251.99450815	Eh
Dispersion correction	-0.023139843	Eh

Report data

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