Disulfoton_CONF373_octanol

Title:	Disulfoton_CONF373_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384641
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_CONF373_octanol
S	0.474293	-1.503429	-1.113644
S	-3.700081	-0.800361	0.236846
S	0.794317	0.658733	1.554884
P	1.448225	0.064081	-0.162480
O	2.954206	-0.476995	-0.185953
O	1.466975	1.165626	-1.319779
C	-1.260923	-0.908727	-1.064549
C	-2.002678	-1.428372	0.150400
C	3.600446	-1.085634	0.948314
C	1.704374	2.565969	-1.057751
C	-3.387040	0.941434	0.665416
C	3.124882	-2.494408	1.202491
C	0.411244	3.336739	-1.127851
C	-4.645270	1.571008	1.231455
H	-1.718627	-1.271932	-1.984795
H	-1.260594	0.180016	-1.116535
H	-1.475404	-1.170673	1.069949
H	-2.079319	-2.516010	0.110396
H	4.660972	-1.073028	0.700526
H	3.454745	-0.457718	1.829471
H	2.190432	2.701543	-0.089683
H	2.402303	2.894882	-1.827568
H	-2.578447	0.974103	1.398281
H	-3.054430	1.488509	-0.217869
H	3.720075	-2.925252	2.008980
H	2.080140	-2.525470	1.513657
H	3.247772	-3.127856	0.323615
H	0.616359	4.401106	-1.004173
H	-0.081001	3.202519	-2.091813
H	-0.276767	3.034252	-0.338091
H	-5.473762	1.531090	0.522559
H	-4.960882	1.076746	2.150414
H	-4.462657	2.621585	1.461621

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	2.076137
S1	C7	1.834954
S2	C8	1.811918
S2	C11	1.820856
S3	P4	1.931462
P4	O6	1.597840
P4	O5	1.600404
O5	C9	1.440357
O6	C10	1.444291
C7	C8	1.515365
C7	H16	1.089983
C7	H15	1.090075
C8	H17	1.090870
C8	H18	1.091069
C9	H20	1.091762
C9	C12	1.508447
C9	H19	1.089162
C10	C13	1.507045
C10	H22	1.089911
C10	H21	1.091691
C11	H23	1.091779
C11	C14	1.516544
C11	H24	1.090923
C12	H25	1.091011
C12	H26	1.090539
C12	H27	1.090312
C13	H28	1.090984
C13	H30	1.090219
C13	H29	1.090662
C14	H31	1.091112
C14	H33	1.090888
C14	H32	1.090134

Solvation input


CPCM Dielectric	-0.01584281Eh
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	-2002.88348250	Eh
Nuclear Repulsion	1533.69626661	Eh
Electronic Energy	-3536.57974911	Eh
One Electron Energy	-5810.65646396	Eh
Two Electron Energy	2274.07671485	Eh
Potential Energy	-4000.72989620	Eh
Kinetic Energy	1997.84641371	Eh
Virial Ratio	2.00252125
Dispersion correction	-0.015390073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08350	6.95146	0.86796
y	8.51855	-7.78677	0.73178
z	3.72897	-3.97577	-0.24680
μ [Debye]			2.95305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8834825	Eh
Final Single Point Energy	-2002.89887257
CPCM Dielectric	-0.01584281	Eh
Nuclear Repulsion	1533.69626661	Eh
Dispersion correction	-0.015390073	Eh

Report data

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