Disulfoton_CONF424_octanol

Title:	Disulfoton_CONF424_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384630
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_CONF424_octanol
S	0.144127	-1.397719	1.615059
S	-3.490563	-1.064737	-0.937136
S	2.942889	0.346954	1.542187
P	1.195284	0.173742	0.750213
O	1.180639	-0.016283	-0.844394
O	0.168001	1.382901	0.921582
C	-1.583098	-1.148186	1.048147
C	-1.827930	-1.550995	-0.394032
C	2.209706	-0.725172	-1.555926
C	0.558017	2.767674	0.824541
C	-3.230072	0.714135	-1.224879
C	2.184308	-2.216188	-1.318128
C	0.856323	3.203936	-0.588725
C	-2.442634	1.029839	-2.481175
H	-1.860715	-0.114999	1.245321
H	-2.173080	-1.770221	1.722924
H	-1.764012	-2.634266	-0.504492
H	-1.094101	-1.117818	-1.070605
H	2.023859	-0.499516	-2.605097
H	3.182930	-0.306060	-1.291195
H	-0.292691	3.316463	1.225675
H	1.412270	2.946515	1.481027
H	-4.231249	1.144849	-1.283040
H	-2.755508	1.154631	-0.345713
H	2.474261	-2.476996	-0.300288
H	1.201800	-2.643655	-1.519764
H	2.898534	-2.688698	-1.993767
H	0.038748	2.956607	-1.266815
H	0.978788	4.287821	-0.598574
H	1.777485	2.767255	-0.973838
H	-2.947257	0.653140	-3.370790
H	-2.332357	2.110740	-2.591557
H	-1.439691	0.602820	-2.454623

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	2.079033
S1	C7	1.834928
S2	C8	1.815422
S2	C11	1.820724
S3	P4	1.926486
P4	O6	1.595852
P4	O5	1.605956
O5	C9	1.437978
O6	C10	1.441917
C7	C8	1.517260
C7	H15	1.087853
C7	H16	1.091023
C8	H17	1.090763
C8	H18	1.088071
C9	C12	1.510073
C9	H19	1.089137
C9	H20	1.092201
C10	H22	1.092111
C10	C13	1.508851
C10	H21	1.088936
C11	H24	1.091870
C11	C14	1.515918
C11	H23	1.091445
C12	H25	1.089996
C12	H26	1.090278
C12	H27	1.090813
C13	H29	1.090826
C13	H30	1.089744
C13	H28	1.090599
C14	H31	1.089936
C14	H32	1.092104
C14	H33	1.090387

Solvation input


CPCM Dielectric	-0.01766354Eh
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	-2002.88378024	Eh
Nuclear Repulsion	1570.31842042	Eh
Electronic Energy	-3573.20220066	Eh
One Electron Energy	-5883.37074076	Eh
Two Electron Energy	2310.16854010	Eh
Potential Energy	-4000.71929436	Eh
Kinetic Energy	1997.83551412	Eh
Virial Ratio	2.00252687
Dispersion correction	-0.017708669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.72016	5.06187	-0.65829
y	7.62555	-6.71850	0.90705
z	-16.86546	15.42370	-1.44177
μ [Debye]			4.64167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88378024	Eh
Final Single Point Energy	-2002.90148891
CPCM Dielectric	-0.01766354	Eh
Nuclear Repulsion	1570.31842042	Eh
Dispersion correction	-0.017708669	Eh

Report data

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