Disulfoton_CONF143_octanol

Title:	Disulfoton_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384674
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_CONF143_octanol
S	0.457665	-1.189999	-0.995505
S	-3.751323	0.252809	-0.769574
S	0.318417	0.383208	2.030988
P	1.256274	0.188736	0.361085
O	2.777657	-0.307137	0.427426
O	1.417226	1.585696	-0.386833
C	-1.327183	-1.080573	-0.611201
C	-1.971396	0.193744	-1.114433
C	3.146454	-1.547426	1.059864
C	2.040971	1.726482	-1.682767
C	-3.764138	0.471062	1.041970
C	4.624333	-1.510474	1.348783
C	1.036940	2.224960	-2.689411
C	-4.076028	-0.797718	1.811823
H	-1.436874	-1.200251	0.465692
H	-1.767350	-1.953919	-1.093646
H	-1.875128	0.266485	-2.198980
H	-1.498562	1.078779	-0.686032
H	2.573776	-1.675517	1.981693
H	2.899810	-2.375053	0.391469
H	2.855364	2.439424	-1.551713
H	2.484337	0.785198	-2.015145
H	-2.798739	0.887467	1.336480
H	-4.512321	1.234978	1.258652
H	4.921176	-2.454058	1.807351
H	5.209769	-1.384510	0.437478
H	4.877480	-0.707362	2.041159
H	0.254361	1.488930	-2.874317
H	0.571648	3.156937	-2.366905
H	1.545704	2.416387	-3.635204
H	-5.050293	-1.201126	1.534937
H	-3.332098	-1.574722	1.637504
H	-4.096699	-0.590612	2.883966

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	2.092612
S1	C7	1.829029
S2	C11	1.824689
S2	C8	1.813989
S3	P4	1.925090
P4	O6	1.592729
P4	O5	1.601530
O5	C9	1.440245
O6	C10	1.445103
C7	H15	1.089061
C7	C8	1.513980
C7	H16	1.090520
C8	H18	1.091048
C8	H17	1.091238
C9	C12	1.506309
C9	H20	1.092040
C9	H19	1.092765
C10	H22	1.092275
C10	H21	1.090274
C10	C13	1.506616
C11	H23	1.091845
C11	H24	1.091007
C11	C14	1.516493
C12	H27	1.090164
C12	H25	1.090299
C12	H26	1.090449
C13	H30	1.090876
C13	H29	1.090453
C13	H28	1.090119
C14	H31	1.090228
C14	H32	1.089750
C14	H33	1.092159

Solvation input


CPCM Dielectric	-0.01735797Eh
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	-2002.88502397	Eh
Nuclear Repulsion	1534.84659206	Eh
Electronic Energy	-3537.73161603	Eh
One Electron Energy	-5812.75112669	Eh
Two Electron Energy	2275.01951066	Eh
Potential Energy	-4000.72606277	Eh
Kinetic Energy	1997.84103880	Eh
Virial Ratio	2.00252472
Dispersion correction	-0.015771777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18499	0.96634	1.15132
y	-1.61645	0.90526	-0.71119
z	-1.53033	0.50871	-1.02162
μ [Debye]			4.30986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88502397	Eh
Final Single Point Energy	-2002.90079575
CPCM Dielectric	-0.01735797	Eh
Nuclear Repulsion	1534.84659206	Eh
Dispersion correction	-0.015771777	Eh

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