Temephos_CONF217_gas

Title:	Temephos_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392686
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_CONF217_gas
S	-0.087111	-2.772182	-1.311747
S	-5.071052	2.213906	-0.319158
S	5.238180	2.051686	-1.616359
P	-5.683669	0.878683	0.899479
P	5.802817	0.729721	-0.356351
O	-4.598881	-0.165821	1.476849
O	4.678678	0.132892	0.638963
O	-6.794384	-0.138255	0.373239
O	-6.329937	1.395484	2.263457
O	6.423565	-0.616855	-0.938591
O	6.901367	1.176118	0.708164
C	-1.414337	-1.950890	-0.479814
C	1.315910	-1.870002	-0.721938
C	-3.572389	-0.741163	0.777515
C	3.572339	-0.523992	0.148834
C	-2.565799	-1.648923	-1.193420
C	1.348761	-0.478591	-0.732635
C	-1.356784	-1.651802	0.878358
C	2.426129	-2.578924	-0.279695
C	-3.654300	-1.059123	-0.568090
C	2.470272	0.197341	-0.286538
C	-2.422820	-1.031527	1.499832
C	3.564292	-1.907786	0.140376
C	-7.937067	0.341528	-0.326127
C	-5.786537	2.516488	2.951507
C	7.070288	-0.672753	-2.204037
C	6.914193	2.485940	1.261687
H	-2.616785	-1.866641	-2.252029
H	0.491654	0.080578	-1.083660
H	-0.469585	-1.889995	1.449807
H	2.399579	-3.660357	-0.254859
H	-4.544525	-0.845457	-1.142676
H	2.497025	1.278176	-0.288552
H	-2.375688	-0.785539	2.552286
H	4.430517	-2.455405	0.485870
H	-8.607278	0.882924	0.342844
H	-8.454681	-0.530350	-0.717584
H	-7.650251	0.995006	-1.151485
H	-6.488343	2.769324	3.742138
H	-4.820668	2.273972	3.396849
H	-5.666246	3.370687	2.284082
H	8.067434	-0.235177	-2.153122
H	7.155069	-1.724878	-2.463626
H	6.491541	-0.154888	-2.968680
H	6.089240	2.625900	1.961043
H	7.854582	2.588572	1.797226
H	6.854546	3.245712	0.481912

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	1.769257
S1	C12	1.768661
S2	P4	1.908716
S3	P5	1.911551
P4	O6	1.612796
P4	O9	1.595363
P4	O8	1.595236
P5	O11	1.593510
P5	O7	1.615718
P5	O10	1.592984
O6	C14	1.368858
O7	C15	1.376847
O8	C24	1.423035
O9	C25	1.423147
O10	C26	1.422227
O11	C27	1.422036
C12	C18	1.391904
C12	C16	1.387906
C13	C19	1.389509
C13	C17	1.391840
C14	C22	1.388367
C14	C20	1.385085
C15	C23	1.383843
C15	C21	1.387235
C16	C20	1.386988
C16	H28	1.081968
C17	C21	1.383356
C17	H29	1.081906
C18	H30	1.081856
C18	C22	1.381088
C19	C23	1.386471
C19	H31	1.082044
C20	H32	1.080881
C21	H33	1.081168
C22	H34	1.081846
C23	H35	1.081480
C24	H38	1.091106
C24	H36	1.090786
C24	H37	1.086892
C25	H41	1.090680
C25	H40	1.090892
C25	H39	1.086994
C26	H44	1.089867
C26	H42	1.090122
C26	H43	1.086987
C27	H47	1.090349
C27	H46	1.087045
C27	H45	1.090521

Total SCF energy

	Value	Units
Total Energy	-2950.71046079	Eh
Nuclear Repulsion	3259.43626207	Eh
Electronic Energy	-6210.14672285	Eh
One Electron Energy	-10549.51226640	Eh
Two Electron Energy	4339.36554355	Eh
Potential Energy	-5893.37535356	Eh
Kinetic Energy	2942.66489278	Eh
Virial Ratio	2.00273411
Dispersion correction	-0.022672634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09092	-0.14614	-0.05522
y	3.94902	-3.89266	0.05636
z	3.46270	-2.61996	0.84274
μ [Debye]			2.15144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71046079	Eh
Final Single Point Energy	-2950.73313342
Nuclear Repulsion	3259.43626207	Eh
Dispersion correction	-0.022672634	Eh

Report data

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