Disulfoton_CONF528_water

Title:	Disulfoton_CONF528_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384450
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_CONF528_water
S	0.182579	-1.755546	-1.108244
S	-2.569936	0.390103	-0.868912
S	0.336455	-0.105941	1.883164
P	0.953760	-0.207870	0.056382
O	2.527166	-0.473567	-0.134568
O	0.806523	1.092684	-0.852883
C	-1.435508	-2.120925	-0.358026
C	-2.595797	-1.409301	-1.024254
C	3.191000	-1.535648	0.575838
C	0.788115	2.426812	-0.312811
C	-3.163127	0.602985	0.833262
C	3.963238	-0.993241	1.753621
C	0.147956	3.337458	-1.327717
C	-3.091154	2.071793	1.203507
H	-1.378455	-1.909425	0.710643
H	-1.555182	-3.200304	-0.465862
H	-3.529612	-1.793515	-0.606874
H	-2.614650	-1.631689	-2.091718
H	2.471441	-2.293306	0.896262
H	3.858492	-2.007817	-0.144497
H	0.228935	2.437983	0.624141
H	1.813386	2.735385	-0.097839
H	-4.187262	0.234242	0.905134
H	-2.538911	0.016859	1.507839
H	4.695267	-0.249008	1.440953
H	3.300923	-0.542706	2.491010
H	4.501822	-1.808088	2.236394
H	0.140413	4.354772	-0.937875
H	0.698690	3.345221	-2.268465
H	-0.882871	3.044167	-1.527452
H	-2.063325	2.434530	1.181124
H	-3.684550	2.689825	0.528963
H	-3.475245	2.222327	2.212362

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	2.084796
S1	C7	1.820586
S2	C11	1.815101
S2	C8	1.806282
S3	P4	1.930955
P4	O6	1.593701
P4	O5	1.607067
O5	C9	1.439920
O6	C10	1.439415
C7	H15	1.090890
C7	C8	1.515434
C7	H16	1.091334
C8	H18	1.090546
C8	H17	1.092628
C9	H19	1.092924
C9	H20	1.089666
C9	C12	1.509215
C10	C13	1.506358
C10	H22	1.092067
C10	H21	1.091186
C11	C14	1.516462
C11	H24	1.090066
C11	H23	1.090866
C12	H25	1.089730
C12	H27	1.089550
C12	H26	1.088754
C13	H29	1.090126
C13	H30	1.090192
C13	H28	1.089478
C14	H31	1.090189
C14	H33	1.089943
C14	H32	1.090455

Solvation input


CPCM Dielectric	-0.01879861Eh
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	-2002.87037412	Eh
Nuclear Repulsion	1593.21606005	Eh
Electronic Energy	-3596.08643417	Eh
One Electron Energy	-5930.67624646	Eh
Two Electron Energy	2334.58981230	Eh
Potential Energy	-4000.76015515	Eh
Kinetic Energy	1997.88978104	Eh
Virial Ratio	2.00249293
Dispersion correction	-0.016498049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.85573	3.50687	-0.34886
y	8.24647	-8.84367	-0.59720
z	5.77269	-5.40854	0.36415
μ [Debye]			1.98675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87037412	Eh
Final Single Point Energy	-2002.88687216
CPCM Dielectric	-0.01879861	Eh
Nuclear Repulsion	1593.21606005	Eh
Dispersion correction	-0.016498049	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License