Thiometon_CONF168_gas

Title:	Thiometon_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390620
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_CONF168_gas
S	-0.163489	0.899013	-0.973463
S	2.761413	0.670400	0.797418
S	-1.790334	-1.968910	-0.071124
P	-1.650716	-0.059338	0.119101
O	-1.402035	0.484454	1.603013
O	-2.949854	0.792153	-0.296129
C	1.060307	-0.436114	-1.139729
C	1.837720	-0.732073	0.129837
C	4.175955	0.724900	-0.339017
C	5.191310	-0.382345	-0.121604
C	-2.135709	-0.046779	2.702117
C	-3.608189	0.512805	-1.524657
H	1.720131	-0.101431	-1.941786
H	0.545666	-1.333026	-1.488709
H	2.512467	-1.571694	-0.053293
H	1.157975	-1.057724	0.918128
H	3.820900	0.740015	-1.371822
H	4.634528	1.699573	-0.164326
H	6.032516	-0.273442	-0.808442
H	5.578382	-0.359920	0.895831
H	4.760078	-1.369131	-0.290793
H	-1.671862	0.345934	3.603382
H	-2.092101	-1.136749	2.717232
H	-3.178752	0.270235	2.669104
H	-2.946271	0.685945	-2.376153
H	-4.454852	1.191823	-1.589536
H	-3.963867	-0.517942	-1.556060

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	2.079417
S1	C7	1.818759
S2	C9	1.815319
S2	C8	1.807153
S3	P4	1.924096
P4	O5	1.599858
P4	O6	1.607860
O5	C11	1.424260
O6	C12	1.421521
C7	H14	1.091372
C7	C8	1.517814
C7	H13	1.091181
C8	H15	1.092604
C8	H16	1.090644
C9	H18	1.091235
C9	H17	1.092236
C9	C10	1.517961
C10	H20	1.088807
C10	H21	1.090107
C10	H19	1.091437
C11	H22	1.087040
C11	H24	1.090654
C11	H23	1.090947
C12	H25	1.092318
C12	H26	1.087250
C12	H27	1.090840

Total SCF energy

	Value	Units
Total Energy	-1924.21999300	Eh
Nuclear Repulsion	1264.13297256	Eh
Electronic Energy	-3188.35296556	Eh
One Electron Energy	-5167.68954025	Eh
Two Electron Energy	1979.33657469	Eh
Potential Energy	-3843.89463636	Eh
Kinetic Energy	1919.67464336	Eh
Virial Ratio	2.00236777
Dispersion correction	-0.010852997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.28414	-13.10303	0.18111
y	-2.45980	2.50182	0.04202
z	-1.52113	1.08495	-0.43619
μ [Debye]			1.20521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.219993	Eh
Final Single Point Energy	-1924.230846
Nuclear Repulsion	1264.13297256	Eh
Dispersion correction	-0.010852997	Eh

Report data

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