Temephos_CONF721_gas

Title:	Temephos_CONF721_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392630
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_CONF721_gas
S	-0.121881	-3.080094	-0.917017
S	-5.227064	1.927424	-1.163561
S	4.340827	2.246129	0.910650
P	-5.521703	1.029597	0.498805
P	5.430441	0.972108	0.010410
O	-4.214866	0.549363	1.316874
O	5.120981	-0.601309	0.228677
O	-6.364873	-0.322075	0.457001
O	-6.272416	1.849077	1.642065
O	5.423006	1.023899	-1.595818
O	6.960910	1.020383	0.444538
C	-1.311586	-1.957623	-0.245364
C	1.408707	-2.271354	-0.557266
C	-3.270368	-0.281441	0.759891
C	3.880080	-1.132647	-0.041872
C	-2.330415	-2.470020	0.548255
C	1.655769	-1.657755	0.667335
C	-1.286735	-0.597045	-0.538340
C	2.413457	-2.312585	-1.516961
C	-3.322627	-1.635585	1.039077
C	2.883331	-1.072688	0.920316
C	-2.256923	0.245920	-0.026718
C	3.654186	-1.750183	-1.259144
C	-7.446332	-0.491252	-0.452758
C	-5.920452	3.197501	1.927453
C	5.223582	2.246387	-2.295087
C	7.937651	0.115236	-0.061869
H	-2.346008	-3.524499	0.790162
H	0.883399	-1.625563	1.424160
H	-0.501627	-0.191602	-1.162513
H	2.223770	-2.774462	-2.477142
H	-4.117533	-2.029523	1.657557
H	3.074341	-0.582938	1.865212
H	-2.236959	1.304401	-0.246245
H	4.436818	-1.782706	-2.004894
H	-7.723635	-1.541553	-0.416144
H	-7.153119	-0.227064	-1.469067
H	-8.303776	0.115106	-0.158540
H	-5.890380	3.800116	1.018570
H	-6.684534	3.587863	2.594879
H	-4.951741	3.251317	2.426086
H	4.322088	2.753519	-1.951585
H	6.074572	2.918373	-2.173560
H	5.119884	1.991047	-3.346985
H	7.795939	-0.885686	0.345220
H	7.920640	0.064731	-1.151548
H	8.905950	0.493593	0.256457

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	1.768101
S1	C12	1.768179
S2	P4	1.912163
S3	P5	1.902845
P4	O6	1.614833
P4	O9	1.594416
P4	O8	1.593644
P5	O11	1.591582
P5	O10	1.607080
P5	O7	1.618347
O6	C14	1.375697
O7	C15	1.376718
O8	C24	1.423319
O9	C25	1.422523
O10	C26	1.422401
O11	C27	1.424697
C12	C18	1.391986
C12	C16	1.389386
C13	C19	1.390049
C13	C17	1.391830
C14	C20	1.383612
C14	C22	1.387060
C15	C21	1.386690
C15	C23	1.383521
C16	H28	1.081983
C16	C20	1.386244
C17	C21	1.383189
C17	H29	1.081839
C18	H30	1.081837
C18	C22	1.383334
C19	C23	1.386425
C19	H31	1.082247
C20	H32	1.081471
C21	H33	1.081281
C22	H34	1.081190
C23	H35	1.081533
C24	H37	1.090254
C24	H36	1.086908
C24	H38	1.090617
C25	H39	1.090925
C25	H41	1.090840
C25	H40	1.087042
C26	H43	1.091109
C26	H42	1.089894
C26	H44	1.087401
C27	H46	1.090981
C27	H47	1.087239
C27	H45	1.089793

Total SCF energy

	Value	Units
Total Energy	-2950.70964741	Eh
Nuclear Repulsion	3288.16175889	Eh
Electronic Energy	-6238.87140630	Eh
One Electron Energy	-10606.99857506	Eh
Two Electron Energy	4368.12716876	Eh
Potential Energy	-5893.35434169	Eh
Kinetic Energy	2942.64469428	Eh
Virial Ratio	2.00274072
Dispersion correction	-0.023221889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94851	-0.68935	0.25915
y	2.43007	-2.69247	-0.26240
z	-4.31786	3.82473	-0.49313
μ [Debye]			1.56520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70964741	Eh
Final Single Point Energy	-2950.7328693
Nuclear Repulsion	3288.16175889	Eh
Dispersion correction	-0.023221889	Eh

Report data

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