Disulfoton_CONF256_water

Title:	Disulfoton_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384503
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_CONF256_water
S	0.391136	-0.630187	-1.711565
S	-3.541747	-1.435040	0.180963
S	0.152767	1.475899	0.956570
P	1.324779	0.453016	-0.181877
O	2.287985	-0.600012	0.542716
O	2.484204	1.248999	-0.943181
C	-1.380423	-0.530095	-1.272939
C	-1.774105	-1.534326	-0.210247
C	1.742564	-1.634820	1.381955
C	2.321424	2.625713	-1.342593
C	-3.570522	0.011070	1.284405
C	2.885908	-2.328820	2.075545
C	1.340305	2.807894	-2.475177
C	-3.027896	-0.268612	2.671761
H	-1.903297	-0.729288	-2.208586
H	-1.600915	0.495098	-0.977671
H	-1.194693	-1.394565	0.702593
H	-1.588572	-2.550552	-0.559051
H	1.058899	-1.192385	2.110580
H	1.174553	-2.336224	0.765887
H	2.027568	3.218303	-0.474566
H	3.318934	2.941167	-1.641163
H	-3.033378	0.834484	0.811891
H	-4.618742	0.309053	1.335804
H	3.572747	-2.783476	1.362042
H	3.443171	-1.641495	2.711525
H	2.487843	-3.121744	2.708079
H	1.360723	3.853207	-2.784044
H	1.600705	2.197226	-3.338632
H	0.318254	2.574422	-2.176331
H	-3.595055	-1.056544	3.165890
H	-1.980291	-0.568550	2.644317
H	-3.092531	0.630299	3.287037

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	2.094030
S1	C7	1.827794
S2	C8	1.813136
S2	C11	1.819243
S3	P4	1.927683
P4	O6	1.599200
P4	O5	1.600521
O5	C9	1.439664
O6	C10	1.442695
C7	H15	1.090188
C7	C8	1.514193
C7	H16	1.089413
C8	H18	1.090322
C8	H17	1.090196
C9	C12	1.506632
C9	H20	1.092769
C9	H19	1.092722
C10	H22	1.087971
C10	H21	1.091323
C10	C13	1.509480
C11	C14	1.515725
C11	H24	1.090963
C11	H23	1.090781
C12	H27	1.089625
C12	H26	1.089692
C12	H25	1.089746
C13	H28	1.090181
C13	H29	1.089164
C13	H30	1.090141
C14	H33	1.091230
C14	H32	1.090042
C14	H31	1.089344

Solvation input


CPCM Dielectric	-0.01883646Eh
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	-2002.87318695	Eh
Nuclear Repulsion	1548.53532738	Eh
Electronic Energy	-3551.40851432	Eh
One Electron Energy	-5840.12914845	Eh
Two Electron Energy	2288.72063413	Eh
Potential Energy	-4000.74207937	Eh
Kinetic Energy	1997.86889242	Eh
Virial Ratio	2.00250482
Dispersion correction	-0.016213009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22034	3.34399	0.12365
y	-0.37006	0.40181	0.03175
z	7.00862	-7.11799	-0.10937
μ [Debye]			0.42729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87318695	Eh
Final Single Point Energy	-2002.88939995
CPCM Dielectric	-0.01883646	Eh
Nuclear Repulsion	1548.53532738	Eh
Dispersion correction	-0.016213009	Eh

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