Disulfoton_CONF1290_water

Title:	Disulfoton_CONF1290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384529
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_CONF1290_water
S	-0.526145	0.420092	-1.257539
S	-3.241531	-1.333417	0.185164
S	0.594633	2.086526	1.494918
P	0.988087	0.770831	0.147698
O	1.386504	-0.635915	0.790750
O	2.258756	1.041194	-0.790351
C	-1.994653	1.115604	-0.432819
C	-2.582334	0.277484	0.681885
C	1.787306	-1.772843	-0.006165
C	2.368241	2.236663	-1.588590
C	-1.823350	-2.443719	0.438637
C	1.827546	-2.984770	0.887042
C	3.770961	2.315022	-2.131970
C	-2.316286	-3.871077	0.587978
H	-2.716238	1.242494	-1.240272
H	-1.738163	2.108942	-0.063389
H	-3.425386	0.836625	1.094830
H	-1.870919	0.142079	1.498371
H	1.077907	-1.920280	-0.823975
H	2.769319	-1.579084	-0.439367
H	1.636745	2.193032	-2.398587
H	2.138369	3.108623	-0.971647
H	-1.135214	-2.365536	-0.401651
H	-1.293674	-2.124134	1.337758
H	2.153291	-3.843821	0.300657
H	2.533886	-2.854460	1.707060
H	0.846904	-3.215731	1.303162
H	4.506923	2.409539	-1.333372
H	4.017062	1.440037	-2.734418
H	3.854565	3.193673	-2.771336
H	-2.897946	-4.190721	-0.277926
H	-1.466233	-4.549112	0.676406
H	-2.937127	-3.990548	1.475646

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	1.822201
S1	P4	2.095378
S2	C11	1.818861
S2	C8	1.810048
S3	P4	1.923762
P4	O6	1.602383
P4	O5	1.597243
O5	C9	1.445102
O6	C10	1.441637
C7	H16	1.090406
C7	H15	1.090306
C7	C8	1.513400
C8	H18	1.091373
C8	H17	1.092657
C9	H20	1.090668
C9	H19	1.092611
C9	C12	1.506056
C10	C13	1.506328
C10	H22	1.092600
C10	H21	1.092284
C11	C14	1.517445
C11	H23	1.088911
C11	H24	1.091380
C12	H27	1.090026
C12	H25	1.089920
C12	H26	1.090104
C13	H28	1.090107
C13	H30	1.089865
C13	H29	1.090462
C14	H32	1.090936
C14	H33	1.089803
C14	H31	1.091004

Solvation input


CPCM Dielectric	-0.02074915Eh
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	-2002.87234391	Eh
Nuclear Repulsion	1554.96614689	Eh
Electronic Energy	-3557.83849080	Eh
One Electron Energy	-5853.02146352	Eh
Two Electron Energy	2295.18297273	Eh
Potential Energy	-4000.72699784	Eh
Kinetic Energy	1997.85465393	Eh
Virial Ratio	2.00251154
Dispersion correction	-0.015989087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.58843	-3.84355	0.74487
y	-13.33948	12.69659	-0.64289
z	-3.66288	2.22306	-1.43982
μ [Debye]			4.43267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87234391	Eh
Final Single Point Energy	-2002.88833299
CPCM Dielectric	-0.02074915	Eh
Nuclear Repulsion	1554.96614689	Eh
Dispersion correction	-0.015989087	Eh

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