Thiometon_CONF271_octanol

Title:	Thiometon_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390414
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_CONF271_octanol
S	-0.553663	0.068278	-1.716746
S	3.340887	1.424827	-0.020879
S	-3.381788	-0.968582	-0.448807
P	-1.564602	-0.530505	0.000911
O	-0.665593	-1.652693	0.701270
O	-1.339149	0.582350	1.131342
C	1.208176	0.128070	-1.208091
C	1.583878	1.398153	-0.472443
C	3.441924	0.076241	1.195223
C	2.564039	0.256545	2.416906
C	-0.602012	-2.967955	0.143437
C	-2.000751	1.843799	1.018536
H	1.760787	0.051390	-2.145474
H	1.429807	-0.768282	-0.630753
H	0.972152	1.550024	0.415272
H	1.435485	2.267090	-1.115526
H	3.239786	-0.878777	0.707533
H	4.494829	0.055665	1.483313
H	2.760033	1.208158	2.911707
H	1.502619	0.212974	2.170421
H	2.759624	-0.542602	3.134660
H	-1.519551	-3.518562	0.350082
H	0.235516	-3.468607	0.622880
H	-0.430097	-2.948745	-0.934456
H	-1.788645	2.327659	0.063120
H	-1.619355	2.468864	1.821937
H	-3.079193	1.729036	1.131834

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	2.081078
S1	C7	1.834770
S2	C8	1.814305
S2	C9	1.818735
S3	P4	1.922582
P4	O6	1.602233
P4	O5	1.599383
O5	C11	1.430082
O6	C12	1.428879
C7	C8	1.515071
C7	H13	1.090846
C7	H14	1.088984
C8	H15	1.088720
C8	H16	1.091159
C9	H18	1.091800
C9	H17	1.091220
C9	C10	1.515157
C10	H20	1.090535
C10	H19	1.090325
C10	H21	1.091815
C11	H22	1.089839
C11	H24	1.091685
C11	H23	1.087185
C12	H25	1.091755
C12	H26	1.087025
C12	H27	1.090433

Solvation input


CPCM Dielectric	-0.01914027Eh
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	-1924.24019513	Eh
Nuclear Repulsion	1276.66449962	Eh
Electronic Energy	-3200.90469474	Eh
One Electron Energy	-5192.03931349	Eh
Two Electron Energy	1991.13461875	Eh
Potential Energy	-3843.84263147	Eh
Kinetic Energy	1919.60243634	Eh
Virial Ratio	2.00241600
Dispersion correction	-0.013005426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47697	-12.08093	1.39604
y	0.63924	-0.84637	-0.20712
z	9.11385	-8.60590	0.50795
μ [Debye]			3.81257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.24019513	Eh
Final Single Point Energy	-1924.25320055
CPCM Dielectric	-0.01914027	Eh
Nuclear Repulsion	1276.66449962	Eh
Dispersion correction	-0.013005426	Eh

Report data

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