Disulfoton_CONF15_octanol

Title:	Disulfoton_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384673
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_CONF15_octanol
S	0.347970	-1.676642	-0.813510
S	-3.883614	-0.315103	-0.557556
S	0.520598	0.872730	1.461591
P	1.210934	0.107332	-0.171931
O	2.767768	-0.273172	-0.180767
O	1.099540	1.022767	-1.480291
C	-1.379381	-1.458853	-0.253639
C	-2.156592	-0.463723	-1.089186
C	3.487378	-0.653770	1.008518
C	1.233215	2.458594	-1.428753
C	-3.694450	0.568901	1.027065
C	3.156022	-2.047850	1.480772
C	2.640219	2.913636	-1.129246
C	-3.848271	-0.318798	2.246853
H	-1.351742	-1.180626	0.799057
H	-1.818494	-2.454391	-0.326033
H	-2.186389	-0.782508	-2.132086
H	-1.695441	0.524560	-1.066922
H	4.537281	-0.579933	0.728555
H	3.298356	0.079901	1.794533
H	0.920041	2.795439	-2.415804
H	0.527173	2.859316	-0.698396
H	-2.722560	1.066509	1.020135
H	-4.448020	1.357685	1.039174
H	3.814508	-2.299274	2.313419
H	2.129405	-2.130604	1.837552
H	3.313339	-2.788763	0.696802
H	3.360396	2.482257	-1.824674
H	2.686104	3.998497	-1.233944
H	2.947034	2.672193	-0.111083
H	-3.098389	-1.109295	2.271990
H	-3.739918	0.272510	3.158626
H	-4.830830	-0.790416	2.274016

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	C7	1.828833
S1	P4	2.083001
S2	C11	1.824355
S2	C8	1.813098
S3	P4	1.931526
P4	O6	1.600699
P4	O5	1.602683
O5	C9	1.441212
O6	C10	1.442957
C7	H15	1.089194
C7	H16	1.090485
C7	C8	1.514094
C8	H17	1.090941
C8	H18	1.090807
C9	C12	1.508734
C9	H19	1.089095
C9	H20	1.091706
C10	H22	1.092014
C10	C13	1.508784
C10	H21	1.088950
C11	C14	1.516428
C11	H24	1.090960
C11	H23	1.091894
C12	H26	1.089992
C12	H25	1.090926
C12	H27	1.090096
C13	H29	1.090867
C13	H30	1.090452
C13	H28	1.090121
C14	H32	1.092115
C14	H31	1.089881
C14	H33	1.090222

Solvation input


CPCM Dielectric	-0.01515834Eh
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	-2002.88332405	Eh
Nuclear Repulsion	1545.57317782	Eh
Electronic Energy	-3548.45650186	Eh
One Electron Energy	-5834.42640625	Eh
Two Electron Energy	2285.96990439	Eh
Potential Energy	-4000.73087462	Eh
Kinetic Energy	1997.84755057	Eh
Virial Ratio	2.00252060
Dispersion correction	-0.016012347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74895	0.23975	0.98870
y	3.97327	-3.56540	0.40786
z	7.65307	-7.38663	0.26644
μ [Debye]			2.80159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88332405	Eh
Final Single Point Energy	-2002.89933639
CPCM Dielectric	-0.01515834	Eh
Nuclear Repulsion	1545.57317782	Eh
Dispersion correction	-0.016012347	Eh

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