Thiometon_CONF53_gas

Title:	Thiometon_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390572
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Thiometon_CONF53_gas
S	-0.731987	1.760996	-0.280382
S	3.568984	0.690549	-0.425530
S	-0.433805	-1.613558	0.244579
P	-1.604172	-0.093232	0.076153
O	-2.534379	0.221199	1.348422
O	-2.707488	-0.178766	-1.076666
C	0.921376	1.286238	-0.907842
C	1.931905	1.133888	0.211720
C	3.356108	-1.092343	-0.710560
C	3.381399	-1.923480	0.557938
C	-1.961649	0.267272	2.647749
C	-3.461874	-1.372837	-1.265110
H	1.210458	2.086732	-1.588217
H	0.825721	0.373023	-1.492671
H	1.596356	0.390983	0.935725
H	2.053153	2.077353	0.745605
H	2.433877	-1.265179	-1.267766
H	4.178565	-1.370363	-1.371442
H	3.284359	-2.983614	0.317382
H	4.312654	-1.780420	1.104143
H	2.554151	-1.668162	1.219327
H	-1.192427	1.040023	2.713766
H	-1.524025	-0.694439	2.919201
H	-2.765932	0.509019	3.338245
H	-4.151796	-1.539441	-0.436877
H	-2.808364	-2.239876	-1.368793
H	-4.031096	-1.238128	-2.181244

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	P4	2.079900
S1	C7	1.831041
S2	C9	1.818038
S2	C8	1.811813
S3	P4	1.926011
P4	O6	1.598003
P4	O5	1.607116
O5	C11	1.420702
O6	C12	1.424926
C7	H14	1.088640
C7	C8	1.515849
C7	H13	1.089619
C8	H16	1.090807
C8	H15	1.090268
C9	C10	1.516745
C9	H18	1.091098
C9	H17	1.091266
C10	H20	1.089056
C10	H21	1.089478
C10	H19	1.091406
C11	H22	1.092339
C11	H24	1.087243
C11	H23	1.090912
C12	H25	1.090742
C12	H26	1.090680
C12	H27	1.086951

Total SCF energy

	Value	Units
Total Energy	-1924.22262325	Eh
Nuclear Repulsion	1270.97392603	Eh
Electronic Energy	-3195.19654928	Eh
One Electron Energy	-5181.09602215	Eh
Two Electron Energy	1985.89947287	Eh
Potential Energy	-3843.89673837	Eh
Kinetic Energy	1919.67411513	Eh
Virial Ratio	2.00236942
Dispersion correction	-0.011842293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91531	-7.61194	-0.69663
y	-7.50869	7.28354	-0.22515
z	3.21044	-2.95935	0.25110
μ [Debye]			1.96728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22262325	Eh
Final Single Point Energy	-1924.23446554
Nuclear Repulsion	1270.97392603	Eh
Dispersion correction	-0.011842293	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License