Disulfoton_CONF1041_octanol

Title:	Disulfoton_CONF1041_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384701
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF1041_octanol
S	-0.279813	-0.043809	2.016305
S	-3.857116	-0.951911	-0.466208
S	2.982360	-0.077948	1.617319
P	1.303331	0.026343	0.681175
O	0.992277	-1.127117	-0.381010
O	1.061768	1.322947	-0.234667
C	-1.768575	0.172305	0.963074
C	-2.323439	-1.151731	0.480275
C	2.025052	-1.724333	-1.195073
C	1.238035	2.653028	0.284612
C	-3.290833	-0.043027	-1.936096
C	2.543715	-0.799383	-2.268906
C	1.468257	3.585903	-0.877201
C	-2.199087	-0.733775	-2.728281
H	-1.523449	0.845810	0.142746
H	-2.490286	0.685331	1.599169
H	-2.594574	-1.780632	1.329911
H	-1.588864	-1.705077	-0.102934
H	2.834943	-2.069334	-0.548711
H	1.550730	-2.600935	-1.633704
H	0.343787	2.935175	0.845768
H	2.088129	2.673945	0.971179
H	-4.190717	0.063641	-2.545048
H	-2.988566	0.967020	-1.654733
H	3.103262	0.041310	-1.858250
H	3.223418	-1.360198	-2.912070
H	1.738086	-0.413427	-2.893743
H	1.575578	4.604624	-0.503807
H	2.379336	3.328633	-1.418210
H	0.631570	3.574188	-1.576364
H	-2.493686	-1.742813	-3.017659
H	-1.988597	-0.169617	-3.638837
H	-1.266229	-0.799926	-2.168814

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	C7	1.836413
S1	P4	2.072158
S2	C8	1.813263
S2	C11	1.818603
S3	P4	1.925196
P4	O6	1.605709
P4	O5	1.598581
O5	C9	1.444296
O6	C10	1.438693
C7	H15	1.089327
C7	H16	1.090266
C7	C8	1.514609
C8	H18	1.089002
C8	H17	1.091289
C9	H19	1.092123
C9	C12	1.509192
C9	H20	1.088949
C10	H22	1.092919
C10	C13	1.507670
C10	H21	1.092787
C11	H24	1.091204
C11	H23	1.091784
C11	C14	1.515453
C12	H26	1.090949
C12	H27	1.090147
C12	H25	1.090182
C13	H30	1.090418
C13	H28	1.090290
C13	H29	1.090387
C14	H32	1.091647
C14	H31	1.090269
C14	H33	1.089772

Solvation input


CPCM Dielectric	-0.01835660Eh
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	-2002.88680355	Eh
Nuclear Repulsion	1543.46155698	Eh
Electronic Energy	-3546.34836053	Eh
One Electron Energy	-5829.63752479	Eh
Two Electron Energy	2283.28916426	Eh
Potential Energy	-4000.71487830	Eh
Kinetic Energy	1997.82807475	Eh
Virial Ratio	2.00253211
Dispersion correction	-0.016294571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.07506	2.56560	-0.50946
y	6.63884	-5.66143	0.97741
z	-21.18223	19.35289	-1.82935
μ [Debye]			5.42863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88680355	Eh
Final Single Point Energy	-2002.90309812
CPCM Dielectric	-0.0183566	Eh
Nuclear Repulsion	1543.46155698	Eh
Dispersion correction	-0.016294571	Eh

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