Thiometon_CONF97_octanol

Title:	Thiometon_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390317
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_CONF97_octanol
S	-0.332223	1.296587	-0.773448
S	3.357123	-1.050427	-0.023735
S	-1.668673	-1.839424	-0.471888
P	-1.692422	-0.001763	0.107043
O	-1.451830	0.247881	1.669737
O	-3.063348	0.800551	-0.114108
C	1.112428	0.203231	-1.025145
C	1.784332	-0.199717	0.272290
C	4.447659	0.359839	-0.379005
C	4.799213	1.187454	0.840659
C	-2.171408	-0.524076	2.641394
C	-3.801497	0.678923	-1.332009
H	1.776053	0.800576	-1.651844
H	0.799329	-0.665402	-1.604112
H	1.160230	-0.904852	0.823254
H	1.944018	0.662334	0.921046
H	5.347014	-0.078652	-0.815285
H	3.997683	0.977524	-1.158692
H	5.467094	2.004775	0.560309
H	3.916865	1.634902	1.299909
H	5.303417	0.584939	1.596247
H	-3.243365	-0.326712	2.590575
H	-1.799431	-0.218827	3.616784
H	-1.993365	-1.592046	2.508260
H	-4.034365	-0.364035	-1.552217
H	-3.253091	1.109936	-2.172108
H	-4.728826	1.230495	-1.192587

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	2.076323
S1	C7	1.829152
S2	C8	1.812460
S2	C9	1.817783
S3	P4	1.926843
P4	O5	1.600693
P4	O6	1.603762
O5	C11	1.434513
O6	C12	1.429315
C7	H14	1.089843
C7	C8	1.515638
C7	H13	1.090858
C8	H15	1.091000
C8	H16	1.090649
C9	H17	1.091537
C9	C10	1.515294
C9	H18	1.091753
C10	H21	1.090027
C10	H20	1.090715
C10	H19	1.092097
C11	H22	1.091159
C11	H23	1.087626
C11	H24	1.090864
C12	H26	1.091919
C12	H27	1.087938
C12	H25	1.091091

Solvation input


CPCM Dielectric	-0.01679525Eh
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	-1924.23852683	Eh
Nuclear Repulsion	1245.50302505	Eh
Electronic Energy	-3169.74155188	Eh
One Electron Energy	-5130.51899508	Eh
Two Electron Energy	1960.77744320	Eh
Potential Energy	-3843.85589124	Eh
Kinetic Energy	1919.61736441	Eh
Virial Ratio	2.00240734
Dispersion correction	-0.010878732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.21025	-11.35057	-0.14033
y	5.09637	-3.80128	1.29509
z	3.31167	-3.18934	0.12232
μ [Debye]			3.32569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23852683	Eh
Final Single Point Energy	-1924.24940556
CPCM Dielectric	-0.01679525	Eh
Nuclear Repulsion	1245.50302505	Eh
Dispersion correction	-0.010878732	Eh

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