Disulfoton_CONF1218_water

Title:	Disulfoton_CONF1218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384533
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_CONF1218_water
S	-0.040946	0.973277	1.025369
S	-3.221931	-1.522939	-0.825326
S	3.217920	1.172967	0.981633
P	1.706902	0.453044	0.031085
O	1.668192	-1.131944	-0.201320
O	1.539269	0.855177	-1.507404
C	-1.367491	0.384971	-0.098374
C	-1.824700	-1.024103	0.219208
C	1.765323	-2.022718	0.927606
C	1.950642	2.143332	-2.010012
C	-4.584664	-0.576010	-0.082371
C	1.610817	-3.434765	0.428534
C	1.078257	3.278572	-1.533387
C	-5.030702	-1.093467	1.269687
H	-1.036088	0.477653	-1.131043
H	-2.173751	1.104108	0.047391
H	-2.091597	-1.126939	1.271563
H	-1.032624	-1.744457	0.013942
H	2.733442	-1.881359	1.412665
H	0.984866	-1.781210	1.653809
H	2.994628	2.314383	-1.741673
H	1.894702	2.041857	-3.092072
H	-4.308135	0.478086	-0.029516
H	-5.399305	-0.643907	-0.805118
H	1.685478	-4.118669	1.273768
H	0.640164	-3.590713	-0.042946
H	2.393056	-3.697256	-0.283499
H	1.381774	4.188094	-2.052847
H	0.025828	3.101735	-1.755327
H	1.184486	3.460170	-0.464317
H	-5.371074	-2.126405	1.204078
H	-4.230302	-1.046590	2.008492
H	-5.857439	-0.489167	1.647558

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	1.835381
S1	P4	2.077069
S2	C11	1.818158
S2	C8	1.814426
S3	P4	1.924839
P4	O6	1.598987
P4	O5	1.602404
O5	C9	1.441314
O6	C10	1.442632
C7	H15	1.088496
C7	H16	1.090165
C7	C8	1.515054
C8	H18	1.090151
C8	H17	1.090532
C9	H19	1.092025
C9	H20	1.093074
C9	C12	1.505597
C10	H21	1.091408
C10	H22	1.088246
C10	C13	1.508972
C11	H23	1.091046
C11	H24	1.091152
C11	C14	1.514851
C12	H26	1.090312
C12	H27	1.089858
C12	H25	1.089825
C13	H30	1.089575
C13	H28	1.090501
C13	H29	1.090016
C14	H31	1.089550
C14	H32	1.090262
C14	H33	1.091540

Solvation input


CPCM Dielectric	-0.02314106Eh
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	-2002.87527709	Eh
Nuclear Repulsion	1518.40412572	Eh
Electronic Energy	-3521.27940281	Eh
One Electron Energy	-5779.61903941	Eh
Two Electron Energy	2258.33963660	Eh
Potential Energy	-4000.72718282	Eh
Kinetic Energy	1997.85190573	Eh
Virial Ratio	2.00251439
Dispersion correction	-0.015398795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.71835	14.89805	-1.82030
y	-4.96651	4.98079	0.01427
z	-0.90369	0.71319	-0.19049
μ [Debye]			4.65225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87527709	Eh
Final Single Point Energy	-2002.89067589
CPCM Dielectric	-0.02314106	Eh
Nuclear Repulsion	1518.40412572	Eh
Dispersion correction	-0.015398795	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License