Disulfoton_CONF732_water

Title:	Disulfoton_CONF732_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384424
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_CONF732_water
S	-0.146656	-1.662910	1.300957
S	-3.691714	-0.736146	-1.188872
S	2.421284	0.225286	2.127265
P	1.051587	-0.046806	0.800972
O	1.548382	-0.307474	-0.704308
O	0.012927	1.142558	0.560108
C	-1.356453	-1.696248	-0.081210
C	-2.637836	-0.963337	0.269730
C	2.561133	-1.299604	-0.976115
C	0.413920	2.530399	0.522416
C	-2.833546	0.651287	-1.996537
C	3.874583	-0.634353	-1.298763
C	1.156952	2.893419	-0.739361
C	-3.039293	1.983543	-1.302426
H	-1.552590	-2.750281	-0.275309
H	-0.875701	-1.293351	-0.971320
H	-2.438715	0.005942	0.724869
H	-3.219223	-1.538647	0.990700
H	2.667922	-1.983140	-0.130349
H	2.193197	-1.881367	-1.820475
H	-0.520054	3.084200	0.595205
H	1.008719	2.754168	1.410207
H	-1.771524	0.413681	-2.084026
H	-3.227914	0.683310	-3.013204
H	4.606760	-1.396585	-1.566390
H	3.779185	0.048054	-2.143339
H	4.260402	-0.081131	-0.442881
H	0.596546	2.608297	-1.629998
H	1.292248	3.974984	-0.763404
H	2.146284	2.438293	-0.785018
H	-2.454102	2.759781	-1.799465
H	-4.086678	2.283158	-1.325841
H	-2.722359	1.955581	-0.259876

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	1.837146
S1	P4	2.073057
S2	C8	1.813779
S2	C11	1.820370
S3	P4	1.925917
P4	O6	1.597315
P4	O5	1.606431
O5	C9	1.443560
O6	C10	1.445102
C7	C8	1.517320
C7	H16	1.088919
C7	H15	1.089555
C8	H17	1.089175
C8	H18	1.090317
C9	C12	1.507253
C9	H20	1.089389
C9	H19	1.092678
C10	C13	1.508629
C10	H22	1.091802
C10	H21	1.088256
C11	H23	1.091788
C11	H24	1.090946
C11	C14	1.516255
C12	H26	1.089995
C12	H25	1.090277
C12	H27	1.089699
C13	H29	1.090260
C13	H28	1.090222
C13	H30	1.089955
C14	H32	1.089648
C14	H33	1.090018
C14	H31	1.091807

Solvation input


CPCM Dielectric	-0.02085928Eh
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	-2002.87408324	Eh
Nuclear Repulsion	1557.62871109	Eh
Electronic Energy	-3560.50279434	Eh
One Electron Energy	-5858.05369552	Eh
Two Electron Energy	2297.55090119	Eh
Potential Energy	-4000.71532835	Eh
Kinetic Energy	1997.84124511	Eh
Virial Ratio	2.00251914
Dispersion correction	-0.017369345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52477	0.47418	-0.05059
y	11.69963	-11.13392	0.56571
z	-15.84032	13.98862	-1.85170
μ [Debye]			4.92308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87408324	Eh
Final Single Point Energy	-2002.89145259
CPCM Dielectric	-0.02085928	Eh
Nuclear Repulsion	1557.62871109	Eh
Dispersion correction	-0.017369345	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License