Vamidothion_CONF95_octanol

Title:	Vamidothion_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389880
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Vamidothion_CONF95_octanol
S	2.510878	-0.999323	-1.421508
S	-1.911544	-1.001815	-1.171559
P	-2.133993	-0.041212	0.659863
O	-2.755183	-1.074429	1.694560
O	-3.358904	0.940019	0.385331
O	4.116479	1.509377	0.005957
O	-0.888462	0.555816	1.194236
N	1.965315	1.764847	0.666900
C	2.797811	-0.468526	0.307310
C	0.776766	-0.525414	-1.654571
C	-0.163214	-1.547822	-1.048877
C	4.002223	-1.223139	0.842695
C	3.031474	1.033519	0.316938
C	1.939604	3.206399	0.689518
C	-3.974956	-1.780934	1.450151
C	-3.173297	2.133038	-0.388315
H	1.915105	-0.731095	0.895244
H	0.620510	-0.458154	-2.732260
H	0.608852	0.472131	-1.249327
H	0.072226	-1.768427	-0.009263
H	-0.115204	-2.488398	-1.596129
H	4.218453	-0.911995	1.865697
H	3.807077	-2.294986	0.854082
H	4.894930	-1.045565	0.243511
H	1.107634	1.289276	0.913726
H	1.730243	3.575519	1.694179
H	1.170077	3.588916	0.018057
H	2.899008	3.604371	0.372363
H	-4.834596	-1.115815	1.525489
H	-3.970930	-2.261532	0.470186
H	-4.050708	-2.549969	2.214765
H	-2.976625	1.895821	-1.434510
H	-4.098670	2.698783	-0.319776
H	-2.355644	2.736922	0.005422

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	C9	1.831089
S1	C10	1.812747
S2	P3	2.079988
S2	C11	1.835710
P3	O7	1.480994
P3	O5	1.593295
P3	O4	1.588714
O4	C15	1.430640
O5	C16	1.433971
O6	C13	1.224902
N8	C13	1.339406
N8	C14	1.441959
N8	H25	1.011290
C9	C13	1.520142
C9	C12	1.518778
C9	H17	1.092602
C10	H18	1.091033
C10	H19	1.089731
C10	C11	1.515172
C11	H21	1.089253
C11	H20	1.088529
C12	H23	1.089526
C12	H22	1.090917
C12	H24	1.089715
C14	H26	1.090608
C14	H28	1.086013
C14	H27	1.090574
C15	H31	1.087101
C15	H29	1.089514
C15	H30	1.091477
C16	H34	1.090074
C16	H32	1.090631
C16	H33	1.086775

Solvation input


CPCM Dielectric	-0.03518542Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1809.34008426	Eh
Nuclear Repulsion	1664.34998744	Eh
Electronic Energy	-3473.69007170	Eh
One Electron Energy	-5801.06724437	Eh
Two Electron Energy	2327.37717267	Eh
Potential Energy	-3613.53609189	Eh
Kinetic Energy	1804.19600763	Eh
Virial Ratio	2.00285117
Dispersion correction	-0.016129930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57029	-6.39282	-3.82253
y	3.86293	-4.43030	-0.56736
z	2.53339	-2.60170	-0.06832
μ [Debye]			9.82408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.34008426	Eh
Final Single Point Energy	-1809.35621419
CPCM Dielectric	-0.03518542	Eh
Nuclear Repulsion	1664.34998744	Eh
Dispersion correction	-0.016129930	Eh

Report data

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