Disulfoton_CONF711_gas

Title:	Disulfoton_CONF711_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384735
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF711_gas
S	-0.061276	-1.403085	-0.553025
S	-3.800441	0.850432	0.321149
S	0.962694	1.132764	1.484572
P	1.263887	0.151574	-0.142833
O	2.671634	-0.608271	-0.271592
O	1.254678	1.004924	-1.494653
C	-1.574008	-0.814426	0.285142
C	-2.250304	0.323215	-0.453414
C	3.154525	-1.440542	0.788535
C	1.716889	2.362163	-1.533574
C	-4.904968	-0.546506	-0.065091
C	4.656897	-1.536030	0.678809
C	3.215623	2.483380	-1.373963
C	-5.113463	-1.502816	1.096165
H	-1.325021	-0.526849	1.306393
H	-2.210662	-1.698825	0.325944
H	-2.424235	0.065029	-1.499328
H	-1.611819	1.207740	-0.438648
H	2.866244	-1.017671	1.754703
H	2.690296	-2.426037	0.702219
H	1.399779	2.731398	-2.508169
H	1.200242	2.943410	-0.766004
H	-5.858121	-0.110591	-0.367082
H	-4.511625	-1.063236	-0.942940
H	4.963621	-1.958521	-0.277206
H	5.121723	-0.557109	0.789235
H	5.039732	-2.180584	1.469936
H	3.537182	2.203770	-0.371244
H	3.744841	1.862048	-2.095274
H	3.511725	3.520116	-1.537394
H	-5.822158	-2.287836	0.825905
H	-4.183122	-1.980367	1.400808
H	-5.509438	-0.979648	1.965382

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	C7	1.826856
S1	P4	2.083574
S2	C11	1.822251
S2	C8	1.811306
S3	P4	1.924032
P4	O6	1.598658
P4	O5	1.604897
O5	C9	1.431687
O6	C10	1.434312
C7	H16	1.090484
C7	H15	1.089793
C7	C8	1.515608
C8	H18	1.090993
C8	H17	1.091260
C9	H19	1.093346
C9	C12	1.509397
C9	H20	1.092776
C10	H22	1.092674
C10	C13	1.512076
C10	H21	1.089371
C11	H23	1.090743
C11	H24	1.091947
C11	C14	1.518721
C12	H25	1.089286
C12	H27	1.089906
C12	H26	1.089286
C13	H28	1.089508
C13	H30	1.090508
C13	H29	1.089227
C14	H31	1.091579
C14	H32	1.089218
C14	H33	1.089054

Total SCF energy

	Value	Units
Total Energy	-2002.86478586	Eh
Nuclear Repulsion	1509.69337291	Eh
Electronic Energy	-3512.55815877	Eh
One Electron Energy	-5762.37294629	Eh
Two Electron Energy	2249.81478752	Eh
Potential Energy	-4000.76112781	Eh
Kinetic Energy	1997.89634195	Eh
Virial Ratio	2.00248684
Dispersion correction	-0.014441656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18796	0.47379	0.28583
y	-3.44778	2.82526	-0.62252
z	-0.19846	-0.29755	-0.49600
μ [Debye]			2.14965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86478586	Eh
Final Single Point Energy	-2002.87922752
Nuclear Repulsion	1509.69337291	Eh
Dispersion correction	-0.014441656	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License