Disulfoton_CONF2_octanol

Title:	Disulfoton_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384665
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_CONF2_octanol
S	0.308670	-0.522977	-1.700256
S	-3.526441	-1.644797	0.244803
S	-0.089260	1.984787	0.576919
P	1.032639	0.556028	-0.060255
O	1.341386	-0.492573	1.103018
O	2.494587	0.931265	-0.592459
C	-1.468268	-0.637587	-1.287010
C	-1.757928	-1.602808	-0.155948
C	2.166570	-1.662869	0.929261
C	2.827306	2.223603	-1.134929
C	-3.698569	-0.100341	1.192550
C	3.535785	-1.455004	1.528130
C	2.249763	2.450823	-2.509819
C	-3.100776	-0.158834	2.584434
H	-1.944428	-0.969423	-2.210612
H	-1.823991	0.370750	-1.073767
H	-1.194767	-1.357663	0.743720
H	-1.476452	-2.617723	-0.439360
H	1.641309	-2.472230	1.435946
H	2.235788	-1.937247	-0.125953
H	2.501221	3.000001	-0.439763
H	3.915604	2.237455	-1.163571
H	-3.274674	0.725580	0.618497
H	-4.773792	0.080748	1.244796
H	4.100296	-2.385155	1.452680
H	4.098175	-0.681367	1.006242
H	3.474110	-1.188822	2.583708
H	2.558718	1.675343	-3.211031
H	1.160554	2.495060	-2.495449
H	2.612564	3.407732	-2.887434
H	-3.249268	0.794833	3.095088
H	-3.570029	-0.938134	3.185128
H	-2.027457	-0.347827	2.562534

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	2.092364
S1	C7	1.827954
S2	C8	1.813836
S2	C11	1.820219
S3	P4	1.925097
P4	O6	1.600417
P4	O5	1.596275
O5	C9	1.442468
O6	C10	1.440525
C7	C8	1.514878
C7	H15	1.090818
C7	H16	1.090300
C8	H17	1.089334
C8	H18	1.090689
C9	H19	1.089814
C9	H20	1.092498
C9	C12	1.508841
C10	H22	1.088763
C10	H21	1.091962
C10	C13	1.508478
C11	H24	1.091617
C11	C14	1.515955
C11	H23	1.091499
C12	H25	1.090663
C12	H27	1.090368
C12	H26	1.089570
C13	H29	1.090202
C13	H28	1.090193
C13	H30	1.090822
C14	H33	1.090051
C14	H31	1.091924
C14	H32	1.090110

Solvation input


CPCM Dielectric	-0.01616778Eh
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	-2002.88462525	Eh
Nuclear Repulsion	1551.55778012	Eh
Electronic Energy	-3554.44240537	Eh
One Electron Energy	-5846.35230554	Eh
Two Electron Energy	2291.90990017	Eh
Potential Energy	-4000.72978104	Eh
Kinetic Energy	1997.84515579	Eh
Virial Ratio	2.00252245
Dispersion correction	-0.016324162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80087	-2.42560	1.37526
y	-1.01316	0.57099	-0.44217
z	3.98524	-4.56143	-0.57619
μ [Debye]			3.95318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88462525	Eh
Final Single Point Energy	-2002.90094941
CPCM Dielectric	-0.01616778	Eh
Nuclear Repulsion	1551.55778012	Eh
Dispersion correction	-0.016324162	Eh

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