Disulfoton_CONF419_octanol

Title:	Disulfoton_CONF419_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384632
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_CONF419_octanol
S	0.069179	-1.376684	-0.721327
S	-3.628252	0.423189	0.964504
S	1.387331	0.291669	1.947125
P	1.420204	0.008624	0.039280
O	2.804975	-0.501466	-0.583918
O	1.111306	1.290664	-0.868016
C	-1.399666	-1.072179	0.325400
C	-2.076798	0.253301	0.040589
C	3.748777	-1.311008	0.142228
C	1.816958	2.534347	-0.675155
C	-4.759342	-0.577629	-0.047343
C	3.312591	-2.749566	0.270926
C	1.014763	3.632491	-1.322902
C	-5.155302	0.079092	-1.354546
H	-1.105683	-1.157035	1.371164
H	-2.056246	-1.912446	0.094823
H	-2.260612	0.384841	-1.026375
H	-1.448878	1.084599	0.363153
H	4.672694	-1.236806	-0.429877
H	3.926273	-0.867057	1.123845
H	1.945164	2.726300	0.392746
H	2.807803	2.451256	-1.126313
H	-4.319369	-1.562176	-0.216125
H	-5.636819	-0.736454	0.582050
H	2.428740	-2.857723	0.899774
H	3.106278	-3.198210	-0.700982
H	4.118772	-3.318809	0.735742
H	0.877225	3.455270	-2.390049
H	0.034578	3.738499	-0.857005
H	1.544127	4.578757	-1.208094
H	-5.851097	-0.560786	-1.901134
H	-5.644101	1.037957	-1.183078
H	-4.294604	0.249659	-2.002141

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	1.829171
S1	P4	2.079151
S2	C8	1.813695
S2	C11	1.817921
S3	P4	1.929007
P4	O6	1.600697
P4	O5	1.601923
O5	C9	1.439933
O6	C10	1.442875
C7	H16	1.091014
C7	H15	1.089610
C7	C8	1.515428
C8	H18	1.090590
C8	H17	1.090643
C9	C12	1.508731
C9	H19	1.089235
C9	H20	1.091865
C10	H21	1.092564
C10	H22	1.091889
C10	C13	1.506324
C11	C14	1.515535
C11	H23	1.091511
C11	H24	1.091479
C12	H25	1.090110
C12	H27	1.090880
C12	H26	1.090161
C13	H28	1.090471
C13	H30	1.090333
C13	H29	1.090440
C14	H33	1.090538
C14	H32	1.089838
C14	H31	1.091940

Solvation input


CPCM Dielectric	-0.01731669Eh
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	-2002.88613693	Eh
Nuclear Repulsion	1512.24145859	Eh
Electronic Energy	-3515.12759552	Eh
One Electron Energy	-5767.94182044	Eh
Two Electron Energy	2252.81422492	Eh
Potential Energy	-4000.73314201	Eh
Kinetic Energy	1997.84700508	Eh
Virial Ratio	2.00252228
Dispersion correction	-0.014472001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11076	7.41659	0.30583
y	1.96729	-2.31930	-0.35200
z	-7.70084	6.47464	-1.22620
μ [Debye]			3.33452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88613693	Eh
Final Single Point Energy	-2002.90060893
CPCM Dielectric	-0.01731669	Eh
Nuclear Repulsion	1512.24145859	Eh
Dispersion correction	-0.014472001	Eh

Report data

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