Vamidothion_CONF50_water

Title:	Vamidothion_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389867
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_CONF50_water
S	1.423224	-1.089605	1.142762
S	-0.849397	0.579156	-0.783457
P	-2.439177	-0.632572	-0.221534
O	-3.635488	0.414356	-0.099878
O	-2.235150	-1.078038	1.291256
O	3.434040	0.964919	-1.190003
O	-2.642984	-1.817716	-1.087071
N	2.305279	1.922805	0.505819
C	3.060946	-0.363416	0.782379
C	0.834797	-1.684231	-0.459969
C	0.315733	-0.654948	-1.448384
C	4.051079	-1.363103	0.219622
C	2.941918	0.895902	-0.066833
C	1.991515	3.132797	-0.216398
C	-4.163692	1.079624	-1.256324
C	-2.003762	-0.146178	2.352562
H	3.395195	-0.060645	1.779493
H	0.049410	-2.399874	-0.213387
H	1.618940	-2.261769	-0.952344
H	-0.156207	-1.168271	-2.285857
H	1.123863	-0.056056	-1.864411
H	3.759389	-1.736629	-0.760719
H	5.038030	-0.909902	0.122107
H	4.141874	-2.213132	0.893237
H	1.790546	1.742742	1.353703
H	2.879935	3.551113	-0.682520
H	1.605754	3.865056	0.485269
H	1.239311	2.972808	-0.990279
H	-3.494109	1.873546	-1.585302
H	-4.330991	0.383027	-2.077170
H	-5.114187	1.515325	-0.961232
H	-2.916947	0.393999	2.598980
H	-1.687520	-0.726343	3.215004
H	-1.214964	0.561645	2.096453

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	1.827392
S1	C10	1.807920
S2	P3	2.076401
S2	C11	1.822819
P3	O5	1.590157
P3	O7	1.481640
P3	O4	1.594371
O4	C15	1.434904
O5	C16	1.431179
O6	C13	1.228193
N8	C13	1.337075
N8	C14	1.443650
N8	H25	1.008107
C9	C13	1.523552
C9	H17	1.094362
C9	C12	1.515399
C10	C11	1.518491
C10	H18	1.090771
C10	H19	1.091267
C11	H21	1.088496
C11	H20	1.089766
C12	H23	1.090400
C12	H22	1.088886
C12	H24	1.088370
C14	H27	1.085058
C14	H26	1.086990
C14	H28	1.091008
C15	H29	1.089440
C15	H31	1.086442
C15	H30	1.089507
C16	H32	1.089229
C16	H34	1.090324
C16	H33	1.086465

Solvation input


CPCM Dielectric	-0.04728468Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1809.33033644	Eh
Nuclear Repulsion	1712.45179425	Eh
Electronic Energy	-3521.78213070	Eh
One Electron Energy	-5897.68660906	Eh
Two Electron Energy	2375.90447837	Eh
Potential Energy	-3613.55223657	Eh
Kinetic Energy	1804.22190012	Eh
Virial Ratio	2.00283138
Dispersion correction	-0.017678420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.12530	-10.15760	-0.03230
y	6.52056	-4.37462	2.14594
z	0.70093	0.95297	1.65390
μ [Debye]			6.88705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33033644	Eh
Final Single Point Energy	-1809.34801486
CPCM Dielectric	-0.04728468	Eh
Nuclear Repulsion	1712.45179425	Eh
Dispersion correction	-0.017678420	Eh

Report data

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