Disulfoton_CONF41_water

Title:	Disulfoton_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384472
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_CONF41_water
S	0.507302	-1.196405	-1.041854
S	-3.716173	0.160514	-0.678288
S	0.463771	0.407705	1.979600
P	1.312932	0.228128	0.260933
O	2.859382	-0.187797	0.236765
O	1.330086	1.619985	-0.523407
C	-1.263979	-1.116901	-0.597080
C	-1.955017	0.127963	-1.111091
C	3.465791	-1.017147	1.250066
C	1.942626	1.769949	-1.825362
C	-3.636171	0.437781	1.123101
C	3.067925	-2.468054	1.146201
C	1.047833	2.615702	-2.691172
C	-3.880539	-0.810357	1.948396
H	-1.333259	-1.209867	0.485119
H	-1.698512	-2.012687	-1.040344
H	-1.909222	0.167331	-2.200248
H	-1.483304	1.035127	-0.730341
H	4.536728	-0.897697	1.096388
H	3.220118	-0.613908	2.233591
H	2.916663	2.237028	-1.679074
H	2.105435	0.796890	-2.293778
H	-2.662551	0.876737	1.348919
H	-4.384555	1.195495	1.357073
H	3.278422	-2.875206	0.157691
H	3.648105	-3.037895	1.872800
H	2.013058	-2.623795	1.370395
H	0.089227	2.126489	-2.866839
H	0.866639	3.595633	-2.250066
H	1.528842	2.768311	-3.657631
H	-3.137313	-1.581799	1.750213
H	-3.836953	-0.569556	3.012327
H	-4.863865	-1.233862	1.745303

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	2.091791
S1	C7	1.827999
S2	C11	1.824357
S2	C8	1.813849
S3	P4	1.925393
P4	O6	1.597733
P4	O5	1.601588
O5	C9	1.443029
O6	C10	1.446645
C7	H15	1.088392
C7	C8	1.513746
C7	H16	1.089832
C8	H18	1.091068
C8	H17	1.090830
C9	H20	1.090999
C9	H19	1.088481
C9	C12	1.508051
C10	H21	1.090097
C10	H22	1.092137
C10	C13	1.505184
C11	H23	1.091610
C11	H24	1.090391
C11	C14	1.516139
C12	H25	1.089603
C12	H27	1.089616
C12	H26	1.090538
C13	H29	1.089803
C13	H30	1.090276
C13	H28	1.090465
C14	H33	1.089740
C14	H32	1.091712
C14	H31	1.089396

Solvation input


CPCM Dielectric	-0.01894438Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87204561	Eh
Nuclear Repulsion	1546.35428309	Eh
Electronic Energy	-3549.22632871	Eh
One Electron Energy	-5835.94408392	Eh
Two Electron Energy	2286.71775521	Eh
Potential Energy	-4000.73264569	Eh
Kinetic Energy	1997.86060008	Eh
Virial Ratio	2.00250841
Dispersion correction	-0.016135350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31675	3.55807	1.24132
y	-2.05632	1.50038	-0.55594
z	-0.66512	-0.16773	-0.83285
μ [Debye]			4.05383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87204561	Eh
Final Single Point Energy	-2002.88818096
CPCM Dielectric	-0.01894438	Eh
Nuclear Repulsion	1546.35428309	Eh
Dispersion correction	-0.016135350	Eh

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