Disulfoton_CONF55_water

Title:	Disulfoton_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384445
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_CONF55_water
S	0.432474	-0.576580	-1.595701
S	-3.280443	-1.928809	0.429324
S	-0.456231	2.017767	0.425244
P	0.933735	0.792757	-0.095741
O	1.493517	-0.014834	1.160452
O	2.284570	1.411960	-0.693605
C	-1.329903	-0.883557	-1.218639
C	-1.526590	-1.751765	0.007929
C	2.519638	-1.029813	1.047310
C	2.282689	2.297036	-1.831662
C	-3.596519	-0.333037	1.243947
C	1.980298	-2.358713	1.506837
C	3.595051	3.036283	-1.857741
C	-2.949166	-0.199207	2.607374
H	-1.722227	-1.374425	-2.109135
H	-1.821230	0.084526	-1.126524
H	-0.992033	-1.359322	0.872916
H	-1.143142	-2.756500	-0.172617
H	2.893150	-1.100711	0.023908
H	3.347036	-0.699230	1.674431
H	2.148348	1.706694	-2.739778
H	1.445097	2.993642	-1.752112
H	-3.283634	0.476971	0.583400
H	-4.682416	-0.267759	1.326709
H	2.788952	-3.090182	1.504060
H	1.583899	-2.303102	2.520690
H	1.196456	-2.724349	0.843958
H	3.614718	3.692991	-2.727189
H	3.724972	3.652783	-0.968594
H	4.440260	2.352686	-1.937401
H	-3.298990	-0.972122	3.290988
H	-1.862398	-0.259294	2.550582
H	-3.194229	0.771782	3.041638

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	2.091943
S1	C7	1.828219
S2	C11	1.819341
S2	C8	1.812434
S3	P4	1.924599
P4	O6	1.601752
P4	O5	1.594860
O5	C9	1.447725
O6	C10	1.441713
C7	C8	1.515566
C7	H15	1.089887
C7	H16	1.089528
C8	H17	1.089938
C8	H18	1.090469
C9	H19	1.091737
C9	C12	1.505997
C9	H20	1.089566
C10	C13	1.506473
C10	H22	1.092313
C10	H21	1.091433
C11	H24	1.091001
C11	H23	1.091024
C11	C14	1.515226
C12	H25	1.090402
C12	H26	1.090010
C12	H27	1.089728
C13	H29	1.089740
C13	H28	1.089767
C13	H30	1.089967
C14	H32	1.089908
C14	H33	1.091541
C14	H31	1.089542

Solvation input


CPCM Dielectric	-0.01986982Eh
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	-2002.87494072	Eh
Nuclear Repulsion	1550.31552827	Eh
Electronic Energy	-3553.19046899	Eh
One Electron Energy	-5843.80461960	Eh
Two Electron Energy	2290.61415061	Eh
Potential Energy	-4000.72679485	Eh
Kinetic Energy	1997.85185413	Eh
Virial Ratio	2.00251424
Dispersion correction	-0.016437345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15635	-2.70007	1.45628
y	-2.72310	2.12069	-0.60241
z	4.30426	-5.17302	-0.86876
μ [Debye]			4.57410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87494072	Eh
Final Single Point Energy	-2002.89137806
CPCM Dielectric	-0.01986982	Eh
Nuclear Repulsion	1550.31552827	Eh
Dispersion correction	-0.016437345	Eh

Report data

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