Thiometon_CONF265_octanol

Title:	Thiometon_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390420
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_CONF265_octanol
S	-0.647165	0.140297	-1.758363
S	3.286438	1.274573	0.002139
S	-3.297950	-1.127085	-0.327426
P	-1.530528	-0.461445	0.027788
O	-0.482781	-1.417910	0.768552
O	-1.416767	0.736621	1.086389
C	1.140060	0.221320	-1.357210
C	1.524616	1.347176	-0.420253
C	3.315838	-0.156787	1.124790
C	2.618929	0.067926	2.451070
C	-0.304756	-2.769950	0.341645
C	-2.160972	1.938535	0.881755
H	1.617929	0.355403	-2.328693
H	1.448782	-0.752590	-0.982541
H	0.938401	1.339915	0.496179
H	1.357895	2.314274	-0.897063
H	2.909814	-1.032643	0.614977
H	4.376787	-0.359686	1.282774
H	3.045414	0.917093	2.984854
H	1.549579	0.243636	2.333129
H	2.731006	-0.816157	3.082053
H	0.137515	-2.820073	-0.653757
H	-1.250607	-3.311795	0.341295
H	0.371692	-3.232730	1.054606
H	-1.853678	2.444997	-0.034940
H	-1.950770	2.584258	1.730489
H	-3.232300	1.737551	0.841390

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	2.081528
S1	C7	1.833483
S2	C8	1.813202
S2	C9	1.819341
S3	P4	1.921727
P4	O6	1.602791
P4	O5	1.600416
O5	C11	1.428970
O6	C12	1.428395
C7	C8	1.514372
C7	H13	1.090924
C7	H14	1.088203
C8	H15	1.087910
C8	H16	1.091065
C9	H18	1.091668
C9	H17	1.091736
C9	C10	1.514991
C10	H21	1.091927
C10	H19	1.089908
C10	H20	1.090089
C11	H24	1.086306
C11	H23	1.090060
C11	H22	1.090386
C12	H26	1.086965
C12	H25	1.091450
C12	H27	1.090765

Solvation input


CPCM Dielectric	-0.01923098Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.23900403	Eh
Nuclear Repulsion	1284.47024359	Eh
Electronic Energy	-3208.70924762	Eh
One Electron Energy	-5207.65171963	Eh
Two Electron Energy	1998.94247201	Eh
Potential Energy	-3843.86089613	Eh
Kinetic Energy	1919.62189210	Eh
Virial Ratio	2.00240522
Dispersion correction	-0.013345865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.49155	-12.13415	1.35740
y	0.48599	-0.56258	-0.07659
z	8.78648	-8.41191	0.37457
μ [Debye]			3.58448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23900403	Eh
Final Single Point Energy	-1924.25234989
CPCM Dielectric	-0.01923098	Eh
Nuclear Repulsion	1284.47024359	Eh
Dispersion correction	-0.013345865	Eh

Report data

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