Disulfoton_CONF209_water

Title:	Disulfoton_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384508
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_CONF209_water
S	0.146201	-1.834126	-1.030905
S	-2.677081	0.287812	-0.808112
S	0.296613	0.183112	1.728024
P	0.874600	-0.125567	-0.087922
O	2.452345	-0.362081	-0.297189
O	0.657587	1.051378	-1.143184
C	-1.454698	-2.166016	-0.233772
C	-2.633906	-1.514726	-0.927596
C	3.175942	-1.294620	0.529821
C	0.514015	2.426973	-0.743871
C	-3.272480	0.484045	0.895723
C	3.974698	-0.566559	1.580592
C	1.828738	3.040426	-0.330199
C	-3.309308	1.955328	1.257357
H	-1.383412	-1.888090	0.818736
H	-1.559188	-3.251875	-0.273452
H	-3.557483	-1.922066	-0.509053
H	-2.633371	-1.763683	-1.989250
H	2.494147	-2.014518	0.988325
H	3.828460	-1.849231	-0.143790
H	0.108261	2.929508	-1.620105
H	-0.226471	2.498574	0.054645
H	-4.266104	0.040839	0.977553
H	-2.603918	-0.048658	1.571875
H	4.550473	-1.287863	2.159807
H	4.675928	0.135742	1.133061
H	3.327565	-0.023705	2.266839
H	2.576253	2.956960	-1.118902
H	1.677304	4.100270	-0.125283
H	2.225266	2.584002	0.576836
H	-3.963392	2.519745	0.592353
H	-3.683964	2.079110	2.273921
H	-2.313899	2.397832	1.213470

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	2.083016
S1	C7	1.818914
S2	C11	1.815506
S2	C8	1.807010
S3	P4	1.930547
P4	O5	1.609040
P4	O6	1.595579
O5	C9	1.441238
O6	C10	1.439557
C7	H15	1.090916
C7	H16	1.091596
C7	C8	1.515289
C8	H18	1.090454
C8	H17	1.092748
C9	H19	1.092393
C9	H20	1.089553
C9	C12	1.507383
C10	C13	1.508624
C10	H22	1.091363
C10	H21	1.088560
C11	C14	1.515523
C11	H24	1.089922
C11	H23	1.091062
C12	H26	1.088685
C12	H25	1.089627
C12	H27	1.088304
C13	H29	1.090042
C13	H30	1.090078
C13	H28	1.089861
C14	H33	1.090218
C14	H32	1.090455
C14	H31	1.090240

Solvation input


CPCM Dielectric	-0.01890021Eh
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	-2002.87031436	Eh
Nuclear Repulsion	1597.89078510	Eh
Electronic Energy	-3600.76109945	Eh
One Electron Energy	-5940.08624616	Eh
Two Electron Energy	2339.32514670	Eh
Potential Energy	-4000.76423304	Eh
Kinetic Energy	1997.89391869	Eh
Virial Ratio	2.00249082
Dispersion correction	-0.016565931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75956	0.42664	-0.33292
y	7.84226	-8.47959	-0.63734
z	8.11808	-7.66272	0.45536
μ [Debye]			2.16335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87031436	Eh
Final Single Point Energy	-2002.88688029
CPCM Dielectric	-0.01890021	Eh
Nuclear Repulsion	1597.8907851	Eh
Dispersion correction	-0.016565931	Eh

Report data

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