Disulfoton_CONF317_water

Title:	Disulfoton_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384490
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_CONF317_water
S	-0.088234	0.099873	-1.352200
S	-3.505380	-0.486836	1.425163
S	0.971757	2.021927	1.257167
P	1.361569	0.546643	0.085075
O	1.642195	-0.787591	0.918122
O	2.659865	0.656173	-0.847327
C	-1.628648	0.365380	-0.406310
C	-1.885081	-0.701123	0.639353
C	1.934994	-2.067408	0.312511
C	3.174590	1.916845	-1.326062
C	-4.609107	-1.154295	0.143416
C	3.406480	-2.383956	0.403407
C	2.333100	2.523602	-2.420653
C	-4.564045	-2.664211	0.022203
H	-2.404445	0.363610	-1.173062
H	-1.596838	1.361317	0.034352
H	-1.153639	-0.636609	1.445595
H	-1.807355	-1.701331	0.211438
H	1.344631	-2.795216	0.867607
H	1.589685	-2.092449	-0.723058
H	3.273898	2.603950	-0.484084
H	4.173694	1.684461	-1.689790
H	-5.608443	-0.823243	0.429797
H	-4.387144	-0.674825	-0.811344
H	3.756024	-2.368411	1.435536
H	3.575484	-3.387024	0.010825
H	4.010984	-1.691741	-0.181125
H	1.349538	2.827439	-2.063087
H	2.839637	3.415559	-2.790779
H	2.204811	1.839780	-3.259312
H	-3.570451	-3.020773	-0.250287
H	-4.850895	-3.144614	0.957066
H	-5.254295	-2.999149	-0.754230

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	1.827041
S1	P4	2.089807
S2	C8	1.813501
S2	C11	1.818403
S3	P4	1.924114
P4	O6	1.602168
P4	O5	1.597779
O5	C9	1.445831
O6	C10	1.443407
C7	H16	1.089534
C7	H15	1.090767
C7	C8	1.515453
C8	H18	1.090673
C8	H17	1.090502
C9	H19	1.089204
C9	C12	1.507891
C9	H20	1.091910
C10	H21	1.091285
C10	H22	1.088352
C10	C13	1.508108
C11	H24	1.091204
C11	C14	1.515444
C11	H23	1.091000
C12	H25	1.089822
C12	H26	1.090334
C12	H27	1.089158
C13	H28	1.089754
C13	H29	1.090486
C13	H30	1.089688
C14	H31	1.090237
C14	H33	1.091548
C14	H32	1.089513

Solvation input


CPCM Dielectric	-0.02231937Eh
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	-2002.87287807	Eh
Nuclear Repulsion	1519.29876560	Eh
Electronic Energy	-3522.17164367	Eh
One Electron Energy	-5781.88873482	Eh
Two Electron Energy	2259.71709115	Eh
Potential Energy	-4000.72549027	Eh
Kinetic Energy	1997.85261220	Eh
Virial Ratio	2.00251283
Dispersion correction	-0.014999826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58038	3.73248	0.15210
y	-11.44428	9.95716	-1.48712
z	-8.72334	6.53991	-2.18344
μ [Debye]			6.72596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87287807	Eh
Final Single Point Energy	-2002.88787789
CPCM Dielectric	-0.02231937	Eh
Nuclear Repulsion	1519.2987656	Eh
Dispersion correction	-0.014999826	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License