Temephos_CONF388_gas

Title:	Temephos_CONF388_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392662
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_CONF388_gas
S	0.188631	-2.929646	1.158627
S	-4.424981	2.269576	-0.392420
S	5.346424	1.975052	1.037143
P	-5.574732	0.843954	0.153980
P	5.593630	1.044169	-0.614197
O	-5.098548	-0.657965	-0.193336
O	4.261418	0.526974	-1.367738
O	-7.043689	0.818454	-0.467711
O	-5.882441	0.707498	1.713009
O	6.286579	1.846171	-1.806321
O	6.460890	-0.292505	-0.574875
C	-1.349318	-2.165678	0.734264
C	1.377578	-1.861652	0.402182
C	-3.844626	-1.123750	0.131188
C	3.327247	-0.264109	-0.739821
C	-2.389591	-2.258306	1.652199
C	2.363903	-2.425408	-0.397273
C	-1.571280	-1.543792	-0.490434
C	1.382531	-0.489087	0.634911
C	-3.641739	-1.747642	1.349799
C	3.352934	-1.630344	-0.956315
C	-2.811919	-1.005716	-0.784906
C	2.346825	0.314224	0.053691
C	-7.258513	1.061036	-1.852284
C	-6.062927	1.857169	2.531666
C	5.912396	3.188959	-2.092986
C	7.580055	-0.415712	0.297253
H	-2.221561	-2.725956	2.613679
H	2.357178	-3.489974	-0.589710
H	-0.772490	-1.468529	-1.215731
H	0.624311	-0.044309	1.265297
H	-4.454095	-1.829244	2.058882
H	4.123058	-2.064455	-1.579363
H	-2.983394	-0.508654	-1.729883
H	2.348580	1.381751	0.224627
H	-6.735699	1.959576	-2.183422
H	-8.328955	1.195723	-1.986533
H	-6.929601	0.211876	-2.452865
H	-6.076972	1.508359	3.561139
H	-5.247534	2.568986	2.399124
H	-7.009854	2.350981	2.310161
H	4.922116	3.229787	-2.548309
H	5.918526	3.802659	-1.191236
H	6.643269	3.575783	-2.798649
H	8.409920	0.206332	-0.040523
H	7.317601	-0.138183	1.318367
H	7.883164	-1.459176	0.270498

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	1.768167
S1	C12	1.768903
S2	P4	1.911250
S3	P5	1.911695
P4	O9	1.594953
P4	O8	1.595301
P4	O6	1.613425
P5	O7	1.615581
P5	O10	1.595163
P5	O11	1.593858
O6	C14	1.376442
O7	C15	1.375779
O8	C24	1.421984
O9	C25	1.422856
O10	C26	1.423120
O11	C27	1.424190
C12	C16	1.390450
C12	C18	1.391364
C13	C17	1.389167
C13	C19	1.392165
C14	C20	1.383986
C14	C22	1.385512
C15	C21	1.383520
C15	C23	1.387573
C16	H28	1.082301
C16	C20	1.385676
C17	C21	1.386664
C17	H29	1.081840
C18	C22	1.383989
C18	H30	1.081566
C19	H31	1.081717
C19	C23	1.383108
C20	H32	1.081379
C21	H33	1.081542
C22	H34	1.081414
C23	H35	1.081127
C24	H38	1.090850
C24	H37	1.087203
C24	H36	1.091037
C25	H40	1.090466
C25	H41	1.090681
C25	H39	1.087051
C26	H43	1.090788
C26	H44	1.087092
C26	H42	1.090706
C27	H46	1.090219
C27	H47	1.086926
C27	H45	1.090737

Total SCF energy

	Value	Units
Total Energy	-2950.71185987	Eh
Nuclear Repulsion	3274.87485173	Eh
Electronic Energy	-6225.58671160	Eh
One Electron Energy	-10580.46973945	Eh
Two Electron Energy	4354.88302786	Eh
Potential Energy	-5893.35813235	Eh
Kinetic Energy	2942.64627249	Eh
Virial Ratio	2.00274093
Dispersion correction	-0.022792505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41829	0.31675	-0.10154
y	4.98222	-4.85140	0.13082
z	-1.97114	1.52709	-0.44406
μ [Debye]			1.20463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71185987	Eh
Final Single Point Energy	-2950.73465237
Nuclear Repulsion	3274.87485173	Eh
Dispersion correction	-0.022792505	Eh

Report data

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