Thiometon_CONF132_gas

Title:	Thiometon_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390636
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_CONF132_gas
S	-0.559981	1.344579	-0.524276
S	3.241926	-0.799623	0.322202
S	-1.407894	-1.951445	-0.412503
P	-1.832443	-0.180300	0.163035
O	-1.900026	-0.045843	1.753201
O	-3.257522	0.435085	-0.257479
C	1.000401	0.419699	-0.741211
C	1.654639	0.033942	0.571390
C	4.313638	0.610961	-0.073005
C	5.735617	0.114580	-0.270139
C	-2.203734	1.178998	2.409861
C	-3.680042	0.390221	-1.614259
H	1.631017	1.096481	-1.318997
H	0.800322	-0.460573	-1.350988
H	1.026710	-0.679827	1.106349
H	1.787920	0.903622	1.217725
H	3.963964	1.110639	-0.978041
H	4.271594	1.333315	0.744800
H	6.111599	-0.373251	0.628703
H	5.795354	-0.599454	-1.090925
H	6.399077	0.947442	-0.502577
H	-1.557875	1.988582	2.063873
H	-2.026324	1.015970	3.469934
H	-3.245924	1.460830	2.261089
H	-3.035836	1.002518	-2.248168
H	-4.691246	0.788165	-1.643044
H	-3.681625	-0.633422	-1.990571

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	2.101621
S1	C7	1.826816
S2	C8	1.810084
S2	C9	1.815076
S3	P4	1.910089
P4	O6	1.608223
P4	O5	1.597271
O5	C11	1.422560
O6	C12	1.421755
C7	H14	1.089375
C7	H13	1.090664
C7	C8	1.516495
C8	H15	1.090845
C8	H16	1.091722
C9	H18	1.091956
C9	H17	1.091348
C9	C10	1.518973
C10	H20	1.089542
C10	H19	1.089614
C10	H21	1.089893
C11	H24	1.089827
C11	H23	1.087110
C11	H22	1.091910
C12	H26	1.087070
C12	H27	1.090623
C12	H25	1.091673

Total SCF energy

	Value	Units
Total Energy	-1924.22095574	Eh
Nuclear Repulsion	1242.30826830	Eh
Electronic Energy	-3166.52922404	Eh
One Electron Energy	-5123.74581988	Eh
Two Electron Energy	1957.21659583	Eh
Potential Energy	-3843.88565228	Eh
Kinetic Energy	1919.66469654	Eh
Virial Ratio	2.00237347
Dispersion correction	-0.010550736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.38699	-14.43994	-0.05295
y	8.68967	-6.96651	1.72316
z	-0.45422	0.37098	-0.08324
μ [Debye]			4.38710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22095574	Eh
Final Single Point Energy	-1924.23150648
Nuclear Repulsion	1242.3082683	Eh
Dispersion correction	-0.010550736	Eh

Report data

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