Thiometon_CONF47_gas

Title:	Thiometon_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390578
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_CONF47_gas
S	-0.771397	1.734651	-0.385785
S	3.540972	0.702980	-0.443217
S	-0.461598	-1.648793	0.074811
P	-1.637209	-0.128535	-0.056814
O	-2.561294	0.157317	1.226627
O	-2.746847	-0.191645	-1.204712
C	0.898684	1.278959	-0.981277
C	1.883923	1.119577	0.159521
C	3.354135	-1.076103	-0.767142
C	3.347200	-1.930168	0.486224
C	-1.979233	0.189471	2.521909
C	-3.492540	-1.385239	-1.426502
H	1.197316	2.090397	-1.644357
H	0.822880	0.372477	-1.579366
H	1.538666	0.362231	0.863770
H	1.982289	2.055938	0.710393
H	2.452040	-1.247494	-1.356778
H	4.200289	-1.333835	-1.406028
H	4.259525	-1.789503	1.064079
H	2.497081	-1.694441	1.125597
H	3.267111	-2.986323	0.223020
H	-2.780544	0.412704	3.221957
H	-1.217233	0.968912	2.593610
H	-1.530089	-0.771853	2.775573
H	-4.181697	-1.579591	-0.603738
H	-2.833021	-2.244521	-1.553914
H	-4.062251	-1.229147	-2.338968

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	2.080700
S1	C7	1.830693
S2	C9	1.817958
S2	C8	1.811811
S3	P4	1.926284
P4	O6	1.597795
P4	O5	1.607130
O5	C11	1.420417
O6	C12	1.424751
C7	H14	1.088653
C7	C8	1.515757
C7	H13	1.089627
C8	H16	1.090829
C8	H15	1.090294
C9	C10	1.516707
C9	H18	1.091136
C9	H17	1.091247
C10	H19	1.089055
C10	H20	1.089526
C10	H21	1.091400
C11	H23	1.092389
C11	H22	1.087198
C11	H24	1.090972
C12	H25	1.090711
C12	H26	1.090672
C12	H27	1.086982

Total SCF energy

	Value	Units
Total Energy	-1924.22258871	Eh
Nuclear Repulsion	1271.04660354	Eh
Electronic Energy	-3195.26919225	Eh
One Electron Energy	-5181.23621121	Eh
Two Electron Energy	1985.96701896	Eh
Potential Energy	-3843.89628578	Eh
Kinetic Energy	1919.67369707	Eh
Virial Ratio	2.00236962
Dispersion correction	-0.011863626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.99811	-7.68346	-0.68535
y	-7.47941	7.24499	-0.23443
z	3.29347	-3.05105	0.24242
μ [Debye]			1.94149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22258871	Eh
Final Single Point Energy	-1924.23445234
Nuclear Repulsion	1271.04660354	Eh
Dispersion correction	-0.011863626	Eh

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