Disulfoton_CONF383_water

Title:	Disulfoton_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384478
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_CONF383_water
S	0.231058	-1.489342	-1.351221
S	-3.923749	-0.254671	-0.393176
S	0.363010	-0.039625	1.751609
P	1.263281	-0.360203	0.074651
O	2.621297	-1.198268	0.126007
O	1.767997	0.953825	-0.697648
C	-1.476918	-1.493513	-0.696479
C	-2.247880	-0.248198	-1.083811
C	3.549888	-1.091224	1.229991
C	0.873008	2.036193	-1.008201
C	-3.586793	0.313044	1.301435
C	4.261723	0.237922	1.281915
C	1.696333	3.223304	-1.436786
C	-3.269927	1.792258	1.398888
H	-1.428709	-1.632851	0.382978
H	-1.933470	-2.384197	-1.128364
H	-2.352314	-0.187463	-2.167372
H	-1.731332	0.655779	-0.760919
H	3.018002	-1.288899	2.162466
H	4.255413	-1.903467	1.068219
H	0.196546	1.719942	-1.806489
H	0.270364	2.279607	-0.130037
H	-4.489010	0.076512	1.868081
H	-2.782340	-0.288842	1.728387
H	5.032724	0.187426	2.051421
H	4.750146	0.470470	0.335742
H	3.592178	1.057098	1.544444
H	2.304615	2.996714	-2.312511
H	1.027782	4.043317	-1.698990
H	2.349784	3.566795	-0.634413
H	-3.092327	2.069855	2.439477
H	-2.372736	2.055983	0.837403
H	-4.094549	2.398664	1.024180

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	1.829176
S1	P4	2.091303
S2	C8	1.812610
S2	C11	1.818666
S3	P4	1.930142
P4	O5	1.596621
P4	O6	1.605570
O5	C9	1.446555
O6	C10	1.438391
C7	H15	1.089480
C7	H16	1.090084
C7	C8	1.514998
C8	H17	1.090275
C8	H18	1.090071
C9	C12	1.508653
C9	H20	1.087968
C9	H19	1.091553
C10	H22	1.092521
C10	C13	1.506911
C10	H21	1.093105
C11	H23	1.091343
C11	C14	1.515907
C11	H24	1.091650
C12	H26	1.089899
C12	H25	1.090473
C12	H27	1.090074
C13	H28	1.090066
C13	H29	1.090015
C13	H30	1.090315
C14	H33	1.090016
C14	H31	1.091525
C14	H32	1.090765

Solvation input


CPCM Dielectric	-0.01886930Eh
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	-2002.87300184	Eh
Nuclear Repulsion	1544.32600646	Eh
Electronic Energy	-3547.19900830	Eh
One Electron Energy	-5831.77551003	Eh
Two Electron Energy	2284.57650173	Eh
Potential Energy	-4000.71969835	Eh
Kinetic Energy	1997.84669651	Eh
Virial Ratio	2.00251586
Dispersion correction	-0.016256857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22926	-0.57751	0.65176
y	15.21469	-14.33550	0.87919
z	3.81059	-3.84526	-0.03468
μ [Debye]			2.78321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87300184	Eh
Final Single Point Energy	-2002.8892587
CPCM Dielectric	-0.0188693	Eh
Nuclear Repulsion	1544.32600646	Eh
Dispersion correction	-0.016256857	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License