Disulfoton_CONF379_octanol

Title:	Disulfoton_CONF379_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384640
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_CONF379_octanol
S	0.092588	-1.699924	-0.837112
S	-2.558257	0.575279	-0.891989
S	0.590185	0.422463	1.819635
P	1.078405	-0.080060	0.018572
O	2.612267	-0.528063	-0.163929
O	0.996377	1.046295	-1.105382
C	-1.477706	-1.822191	0.078428
C	-2.657094	-1.211696	-0.651696
C	3.201813	-1.541552	0.668726
C	1.544197	2.364023	-0.871543
C	-3.026306	1.182100	0.753882
C	4.624532	-1.153697	0.979251
C	0.444046	3.365635	-0.635488
C	-4.512583	1.093988	1.038449
H	-1.336345	-1.396255	1.073182
H	-1.644499	-2.893404	0.208711
H	-3.572538	-1.462443	-0.109446
H	-2.759111	-1.653026	-1.644486
H	2.629132	-1.656911	1.592325
H	3.161668	-2.490012	0.130239
H	2.244152	2.352379	-0.032768
H	2.114604	2.609374	-1.767691
H	-2.439620	0.655798	1.508303
H	-2.692861	2.221383	0.779952
H	4.668760	-0.224578	1.548731
H	5.087115	-1.937518	1.580573
H	5.218606	-1.035964	0.072313
H	0.884295	4.357803	-0.521400
H	-0.251972	3.403244	-1.473952
H	-0.114203	3.138630	0.273440
H	-5.090331	1.663757	0.310349
H	-4.870926	0.063597	1.020076
H	-4.732014	1.496249	2.029869

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	2.080382
S1	C7	1.821808
S2	C8	1.805766
S2	C11	1.815542
S3	P4	1.932541
P4	O6	1.593323
P4	O5	1.608336
O5	C9	1.438068
O6	C10	1.446096
C7	H16	1.091921
C7	H15	1.091302
C7	C8	1.515500
C8	H17	1.093136
C8	H18	1.091243
C9	C12	1.506979
C9	H20	1.091401
C9	H19	1.092843
C10	C13	1.506413
C10	H22	1.090249
C10	H21	1.092527
C11	H23	1.091029
C11	C14	1.515837
C11	H24	1.091776
C12	H25	1.090654
C12	H26	1.090847
C12	H27	1.090560
C13	H28	1.091436
C13	H29	1.090357
C13	H30	1.090561
C14	H33	1.092189
C14	H31	1.090211
C14	H32	1.091079

Solvation input


CPCM Dielectric	-0.01736500Eh
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	-2002.88247622	Eh
Nuclear Repulsion	1571.02507577	Eh
Electronic Energy	-3573.90755199	Eh
One Electron Energy	-5886.22613021	Eh
Two Electron Energy	2312.31857822	Eh
Potential Energy	-4000.73310719	Eh
Kinetic Energy	1997.85063097	Eh
Virial Ratio	2.00251863
Dispersion correction	-0.015896763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.45289	4.38541	-0.06747
y	5.76410	-6.34410	-0.58000
z	5.75628	-5.34624	0.41004
μ [Debye]			1.81358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88247622	Eh
Final Single Point Energy	-2002.89837298
CPCM Dielectric	-0.017365	Eh
Nuclear Repulsion	1571.02507577	Eh
Dispersion correction	-0.015896763	Eh

Report data

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