Disulfoton_CONF33_water

Title:	Disulfoton_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384486
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_CONF33_water
S	0.465378	-0.544727	-1.635238
S	-3.312617	-1.741810	0.370685
S	-0.170218	1.955685	0.594290
P	1.112020	0.680164	-0.065388
O	1.610756	-0.256110	1.127280
O	2.511390	1.214316	-0.629942
C	-1.308334	-0.717079	-1.220462
C	-1.551753	-1.647481	-0.048899
C	2.549569	-1.338338	0.944664
C	2.714011	1.888843	-1.888021
C	-3.518241	-0.200769	1.314589
C	2.028730	-2.560504	1.654560
C	1.925897	3.165480	-2.039318
C	-2.908862	-0.244875	2.701026
H	-1.763335	-1.110914	-2.128797
H	-1.708784	0.280685	-1.047849
H	-0.991764	-1.340115	0.835101
H	-1.232103	-2.660683	-0.294945
H	2.699522	-1.550831	-0.116041
H	3.504986	-1.014165	1.357656
H	3.782116	2.096138	-1.909933
H	2.495052	1.197624	-2.703979
H	-3.112236	0.630856	0.736246
H	-4.596198	-0.043642	1.374623
H	1.854125	-2.367476	2.713087
H	1.100820	-2.915953	1.205962
H	2.766194	-3.359744	1.579130
H	2.257737	3.662627	-2.951329
H	0.855927	2.986356	-2.129463
H	2.095279	3.846227	-1.206026
H	-3.361150	-1.028447	3.308148
H	-1.833048	-0.417785	2.668710
H	-3.067338	0.708510	3.208822

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	1.829699
S1	P4	2.093546
S2	C8	1.812620
S2	C11	1.818803
S3	P4	1.925166
P4	O6	1.600711
P4	O5	1.596184
O5	C9	1.444277
O6	C10	1.441806
C7	C8	1.515738
C7	H15	1.089589
C7	H16	1.088893
C8	H17	1.090650
C8	H18	1.090547
C9	H20	1.090171
C9	H19	1.092124
C9	C12	1.506292
C10	H21	1.088255
C10	H22	1.091565
C10	C13	1.507918
C11	H24	1.091001
C11	C14	1.515089
C11	H23	1.091293
C12	H27	1.090104
C12	H25	1.090058
C12	H26	1.090230
C13	H29	1.088599
C13	H28	1.090430
C13	H30	1.089258
C14	H32	1.090100
C14	H33	1.091748
C14	H31	1.089563

Solvation input


CPCM Dielectric	-0.02033201Eh
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	-2002.87161231	Eh
Nuclear Repulsion	1558.75289935	Eh
Electronic Energy	-3561.62451165	Eh
One Electron Energy	-5860.78811712	Eh
Two Electron Energy	2299.16360546	Eh
Potential Energy	-4000.72753268	Eh
Kinetic Energy	1997.85592037	Eh
Virial Ratio	2.00251054
Dispersion correction	-0.016635200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51061	0.88683	1.39744
y	-3.05127	2.32605	-0.72522
z	3.93647	-5.04173	-1.10526
μ [Debye]			4.88950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87161231	Eh
Final Single Point Energy	-2002.88824751
CPCM Dielectric	-0.02033201	Eh
Nuclear Repulsion	1558.75289935	Eh
Dispersion correction	-0.016635200	Eh

Report data

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