Vamidothion_CONF212_water

Title:	Vamidothion_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389876
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_CONF212_water
S	1.411709	-0.082520	-1.625491
S	-1.768794	-1.402272	-0.967572
P	-1.841062	-0.090773	0.640886
O	-3.191631	-0.430769	1.416342
O	-2.335052	1.298536	0.047779
O	3.625265	1.954047	-0.070434
O	-0.612547	-0.088315	1.477363
N	1.759736	1.652785	1.180224
C	2.529475	-0.182945	-0.174100
C	0.874929	-1.803898	-1.774711
C	-0.166398	-2.259582	-0.772853
C	3.857949	-0.827442	-0.511944
C	2.694765	1.251468	0.317179
C	1.638828	3.000629	1.679774
C	-3.309200	-1.660656	2.138230
C	-1.516176	2.067322	-0.841337
H	2.018535	-0.766491	0.594403
H	1.740984	-2.464457	-1.699011
H	0.496921	-1.906200	-2.792789
H	0.176965	-2.165287	0.255010
H	-0.383790	-3.315043	-0.940953
H	4.496384	-0.873480	0.372481
H	3.713178	-1.850531	-0.856898
H	4.387545	-0.281673	-1.290494
H	0.973007	1.032403	1.343353
H	2.499980	3.593868	1.388230
H	1.578739	3.000552	2.767664
H	0.741759	3.483043	1.290084
H	-4.270482	-1.635126	2.643495
H	-3.284887	-2.514666	1.460344
H	-2.518831	-1.765456	2.881294
H	-2.082789	2.961699	-1.085434
H	-0.578116	2.354059	-0.367996
H	-1.303981	1.513479	-1.754811

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	1.809293
S1	C9	1.834672
S2	P3	2.076629
S2	C11	1.827722
P3	O5	1.589334
P3	O7	1.486253
P3	O4	1.594041
O4	C15	1.430932
O5	C16	1.432521
O6	C13	1.228695
N8	H25	1.015100
N8	C13	1.334234
N8	C14	1.442516
C9	C12	1.514714
C9	H17	1.091871
C9	C13	1.525194
C10	H18	1.091842
C10	H19	1.090797
C10	C11	1.515166
C11	H20	1.087792
C11	H21	1.090649
C12	H22	1.091754
C12	H23	1.089341
C12	H24	1.088336
C14	H28	1.090557
C14	H26	1.085593
C14	H27	1.089548
C15	H30	1.090621
C15	H31	1.089867
C15	H29	1.086282
C16	H34	1.089130
C16	H32	1.086528
C16	H33	1.089140

Solvation input


CPCM Dielectric	-0.04194087Eh
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	-1809.33168756	Eh
Nuclear Repulsion	1722.81466168	Eh
Electronic Energy	-3532.14634924	Eh
One Electron Energy	-5918.28143510	Eh
Two Electron Energy	2386.13508586	Eh
Potential Energy	-3613.56224699	Eh
Kinetic Energy	1804.23055943	Eh
Virial Ratio	2.00282732
Dispersion correction	-0.017922717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30098	-11.19318	-1.89220
y	-1.87655	-0.55107	-2.42762
z	3.26825	-2.91090	0.35735
μ [Debye]			7.87607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33168756	Eh
Final Single Point Energy	-1809.34961028
CPCM Dielectric	-0.04194087	Eh
Nuclear Repulsion	1722.81466168	Eh
Dispersion correction	-0.017922717	Eh

Report data

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