Vamidothion_CONF56_water

Title:	Vamidothion_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389864
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_CONF56_water
S	1.188638	-0.971099	-0.004937
S	-1.861778	-0.428580	-1.510795
P	-2.226305	0.211608	0.434748
O	-1.810876	-0.902052	1.487039
O	-3.819846	0.102743	0.498591
O	3.420707	2.146604	-0.081689
O	-1.638395	1.527788	0.782218
N	4.097220	0.004416	0.193681
C	1.796661	0.586351	0.708300
C	0.927258	-0.486037	-1.726011
C	-0.289857	0.388337	-1.946836
C	1.772983	0.450175	2.227491
C	3.184794	0.977636	0.217174
C	5.472269	0.170969	-0.209294
C	-2.023453	-2.300355	1.283895
C	-4.651956	1.012748	-0.230102
H	1.121736	1.392290	0.419978
H	0.836826	-1.414398	-2.291028
H	1.810788	0.030353	-2.108648
H	-0.380746	0.614892	-3.010070
H	-0.220320	1.341722	-1.426320
H	2.371973	-0.392651	2.573106
H	2.164206	1.355170	2.692352
H	0.751111	0.308718	2.576873
H	3.787515	-0.932104	0.406944
H	5.706396	-0.476828	-1.053379
H	6.149176	-0.075305	0.608427
H	5.655289	1.198829	-0.506552
H	-1.539052	-2.814305	2.109774
H	-3.086368	-2.541754	1.287369
H	-1.575855	-2.636453	0.348809
H	-4.381610	2.048432	-0.026014
H	-4.590877	0.827692	-1.302592
H	-5.672065	0.840051	0.102431

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	C10	1.807125
S1	C9	1.817704
S2	P3	2.080350
S2	C11	1.824396
P3	O5	1.598531
P3	O4	1.587494
P3	O7	1.482803
O4	C15	1.428883
O5	C16	1.432309
O6	C13	1.229415
N8	C14	1.442529
N8	H25	1.009192
N8	C13	1.334253
C9	H17	1.090042
C9	C12	1.525466
C9	C13	1.523556
C10	H18	1.090539
C10	H19	1.092563
C10	C11	1.514814
C11	H21	1.088446
C11	H20	1.090896
C12	H23	1.090031
C12	H22	1.090227
C12	H24	1.089174
C14	H28	1.085521
C14	H26	1.089466
C14	H27	1.089735
C15	H30	1.089988
C15	H29	1.086676
C15	H31	1.089813
C16	H32	1.089670
C16	H34	1.086750
C16	H33	1.090051

Solvation input


CPCM Dielectric	-0.04791345Eh
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	-1809.33067273	Eh
Nuclear Repulsion	1698.01648862	Eh
Electronic Energy	-3507.34716135	Eh
One Electron Energy	-5869.67858705	Eh
Two Electron Energy	2362.33142570	Eh
Potential Energy	-3613.55910144	Eh
Kinetic Energy	1804.22842870	Eh
Virial Ratio	2.00282794
Dispersion correction	-0.016646743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96697	-11.15033	-0.18336
y	-2.24132	-0.69283	-2.93416
z	0.12719	-1.42127	-1.29409
μ [Debye]			8.16450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33067273	Eh
Final Single Point Energy	-1809.34731948
CPCM Dielectric	-0.04791345	Eh
Nuclear Repulsion	1698.01648862	Eh
Dispersion correction	-0.016646743	Eh

Report data

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