Thiometon_CONF270_octanol

Title:	Thiometon_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390415
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_CONF270_octanol
S	-0.569697	-0.132296	-1.713855
S	3.274785	1.461084	-0.101162
S	-3.411338	-1.021303	-0.385654
P	-1.622964	-0.462770	0.047946
O	-0.722049	-1.417493	0.965243
O	-1.485332	0.830077	0.981732
C	1.179617	0.015064	-1.179337
C	1.498225	1.288034	-0.423999
C	3.593151	0.082928	1.043618
C	2.780202	0.119152	2.321994
C	-0.559013	-2.793001	0.610496
C	-2.169165	2.034195	0.633245
H	1.733586	-0.016997	-2.118822
H	1.449426	-0.877408	-0.616542
H	0.948907	1.351783	0.513140
H	1.224526	2.161836	-1.017368
H	3.462269	-0.867579	0.524268
H	4.658187	0.165939	1.269321
H	2.918196	1.059235	2.856182
H	1.713821	-0.013606	2.136808
H	3.093693	-0.692134	2.981948
H	0.015021	-3.254842	1.409663
H	-0.013617	-2.900843	-0.328593
H	-1.522930	-3.296003	0.524192
H	-1.830733	2.421421	-0.329578
H	-1.936732	2.760469	1.407782
H	-3.248162	1.878957	0.599450

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	2.079069
S1	C7	1.835081
S2	C9	1.819668
S2	C8	1.813928
S3	P4	1.923083
P4	O6	1.600735
P4	O5	1.601430
O5	C11	1.429842
O6	C12	1.427925
C7	H14	1.089055
C7	H13	1.091119
C7	C8	1.514100
C8	H15	1.088138
C8	H16	1.091113
C9	H18	1.091849
C9	C10	1.515402
C9	H17	1.091017
C10	H19	1.090025
C10	H21	1.091788
C10	H20	1.090453
C11	H22	1.086959
C11	H24	1.090686
C11	H23	1.091318
C12	H26	1.086925
C12	H25	1.091562
C12	H27	1.090631

Solvation input


CPCM Dielectric	-0.01931034Eh
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	-1924.23960218	Eh
Nuclear Repulsion	1275.59508039	Eh
Electronic Energy	-3199.83468258	Eh
One Electron Energy	-5189.87356115	Eh
Two Electron Energy	1990.03887857	Eh
Potential Energy	-3843.84848964	Eh
Kinetic Energy	1919.60888746	Eh
Virial Ratio	2.00241232
Dispersion correction	-0.012922333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.35988	-12.85158	1.50830
y	0.55146	-0.75449	-0.20302
z	8.82467	-8.31487	0.50980
μ [Debye]			4.07964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23960218	Eh
Final Single Point Energy	-1924.25252451
CPCM Dielectric	-0.01931034	Eh
Nuclear Repulsion	1275.59508039	Eh
Dispersion correction	-0.012922333	Eh

Report data

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