Vamidothion_CONF95_water

Title:	Vamidothion_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389862
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_water
S	2.508724	-0.997339	-1.415653
S	-1.911191	-0.965474	-1.183668
P	-2.111545	-0.053797	0.672779
O	-2.719488	-1.109423	1.692668
O	-3.332580	0.941162	0.439403
O	4.124269	1.492081	0.009568
O	-0.858101	0.527502	1.214031
N	1.975224	1.798030	0.657644
C	2.756359	-0.454320	0.314527
C	0.779053	-0.525882	-1.680874
C	-0.171280	-1.542480	-1.080012
C	3.921164	-1.230599	0.903973
C	3.021119	1.041065	0.311608
C	1.967706	3.241630	0.642694
C	-3.931948	-1.828315	1.433970
C	-3.154834	2.136031	-0.338684
H	1.848892	-0.687472	0.875464
H	0.638328	-0.467377	-2.760669
H	0.606092	0.474098	-1.285158
H	0.067292	-1.778417	-0.044871
H	-0.142129	-2.476159	-1.639086
H	4.124091	-0.890975	1.920000
H	3.684039	-2.292374	0.946886
H	4.833224	-1.109524	0.320723
H	1.097745	1.339729	0.864620
H	1.721040	3.636563	1.627595
H	1.231314	3.614777	-0.068742
H	2.943239	3.621767	0.356659
H	-4.798714	-1.179250	1.546546
H	-3.930478	-2.267064	0.435429
H	-3.983466	-2.628110	2.167361
H	-3.054498	1.897779	-1.397194
H	-4.044313	2.741091	-0.190279
H	-2.281198	2.697145	-0.008481

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	1.830223
S1	C10	1.812285
S2	P3	2.077906
S2	C11	1.836020
P3	O7	1.483908
P3	O5	1.592273
P3	O4	1.588746
O4	C15	1.433105
O5	C16	1.436915
O6	C13	1.229465
N8	C13	1.336650
N8	C14	1.443697
N8	H25	1.011360
C9	C13	1.518645
C9	H17	1.092019
C9	C12	1.518824
C10	H18	1.090497
C10	H19	1.089251
C10	C11	1.515797
C11	H21	1.088655
C11	H20	1.088163
C12	H22	1.090337
C12	H23	1.088777
C12	H24	1.089354
C14	H26	1.089425
C14	H28	1.085350
C14	H27	1.089795
C15	H31	1.086365
C15	H29	1.088688
C15	H30	1.090682
C16	H34	1.089552
C16	H32	1.089621
C16	H33	1.085953

Solvation input


CPCM Dielectric	-0.04453915Eh
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	-1809.33481608	Eh
Nuclear Repulsion	1665.91423742	Eh
Electronic Energy	-3475.24905349	Eh
One Electron Energy	-5804.23047531	Eh
Two Electron Energy	2328.98142182	Eh
Potential Energy	-3613.53375351	Eh
Kinetic Energy	1804.19893743	Eh
Virial Ratio	2.00284663
Dispersion correction	-0.016186551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38050	-6.47199	-4.09149
y	3.87277	-4.44757	-0.57479
z	2.39995	-2.59997	-0.20002
μ [Debye]			10.51416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33481608	Eh
Final Single Point Energy	-1809.35100263
CPCM Dielectric	-0.04453915	Eh
Nuclear Repulsion	1665.91423742	Eh
Dispersion correction	-0.016186551	Eh

Report data

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