Disulfoton_CONF19_octanol

Title:	Disulfoton_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384666
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_CONF19_octanol
S	0.489307	-0.660907	-1.612203
S	-3.335951	-1.782790	0.350868
S	-0.213516	1.987706	0.426807
P	1.093791	0.687927	-0.126655
O	1.604044	-0.152263	1.129704
O	2.486470	1.198239	-0.729069
C	-1.294470	-0.817736	-1.238083
C	-1.565816	-1.695979	-0.032992
C	2.561129	-1.228320	1.025283
C	2.645145	1.903988	-1.974922
C	-3.572983	-0.205879	1.226756
C	1.946164	-2.508228	1.529002
C	2.294672	3.368363	-1.873020
C	-2.990995	-0.183732	2.625884
H	-1.728803	-1.250051	-2.139956
H	-1.699830	0.187001	-1.119798
H	-1.024513	-1.351285	0.848397
H	-1.240767	-2.718707	-0.227733
H	2.911092	-1.350837	-0.002152
H	3.421507	-0.937418	1.628799
H	3.697071	1.777565	-2.228395
H	2.058275	1.416325	-2.757062
H	-3.168131	0.607280	0.621944
H	-4.654050	-0.059408	1.260156
H	1.572609	-2.401545	2.548075
H	1.127675	-2.839883	0.889721
H	2.704841	-3.291946	1.532260
H	2.823409	3.851211	-1.050648
H	2.594983	3.862819	-2.797810
H	1.226012	3.527585	-1.741092
H	-3.456202	-0.936893	3.261594
H	-1.914986	-0.359227	2.625748
H	-3.156805	0.793289	3.084511

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	2.095616
S1	C7	1.829323
S2	C8	1.813357
S2	C11	1.819344
S3	P4	1.924785
P4	O6	1.600898
P4	O5	1.595216
O5	C9	1.443889
O6	C10	1.440628
C7	C8	1.515646
C7	H15	1.090374
C7	H16	1.089864
C8	H17	1.090261
C8	H18	1.090667
C9	C12	1.506678
C9	H19	1.092294
C9	H20	1.090461
C10	C13	1.509175
C10	H21	1.089394
C10	H22	1.092691
C11	H24	1.091456
C11	C14	1.515506
C11	H23	1.091298
C12	H27	1.090787
C12	H25	1.090612
C12	H26	1.090229
C13	H28	1.090413
C13	H30	1.088481
C13	H29	1.090830
C14	H32	1.090227
C14	H33	1.091971
C14	H31	1.089861

Solvation input


CPCM Dielectric	-0.01734440Eh
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	-2002.88345552	Eh
Nuclear Repulsion	1554.03433348	Eh
Electronic Energy	-3556.91778900	Eh
One Electron Energy	-5851.26530089	Eh
Two Electron Energy	2294.34751189	Eh
Potential Energy	-4000.71965414	Eh
Kinetic Energy	1997.83619862	Eh
Virial Ratio	2.00252636
Dispersion correction	-0.016534709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91443	0.45481	1.36923
y	-2.30796	1.63181	-0.67615
z	4.39639	-5.28758	-0.89119
μ [Debye]			4.49416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88345552	Eh
Final Single Point Energy	-2002.89999023
CPCM Dielectric	-0.0173444	Eh
Nuclear Repulsion	1554.03433348	Eh
Dispersion correction	-0.016534709	Eh

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