Vamidothion_CONF267_octanol

Title:	Vamidothion_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389888
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_CONF267_octanol
S	2.587076	-0.570213	-1.989414
S	-1.682398	-1.338476	-0.985738
P	-1.999080	0.232979	0.321323
O	-2.086021	-0.479425	1.742752
O	-3.525175	0.605050	0.039146
O	3.589582	-0.843894	1.170081
O	-1.037048	1.360069	0.226748
N	1.800019	0.506778	1.339651
C	3.144537	0.593079	-0.690785
C	0.775996	-0.453078	-1.948119
C	0.150275	-1.442585	-0.985247
C	2.703664	2.026061	-0.929754
C	2.864636	0.019472	0.691253
C	1.383054	-0.004485	2.623182
C	-2.388366	0.291381	2.917017
C	-3.865081	1.484915	-1.039247
H	4.230402	0.546184	-0.805748
H	0.446041	-0.668290	-2.965572
H	0.473268	0.570001	-1.733520
H	0.510968	-1.332888	0.034544
H	0.363630	-2.466722	-1.291024
H	3.120466	2.682811	-0.164249
H	3.068778	2.369790	-1.896452
H	1.621825	2.159152	-0.925149
H	1.160186	1.123437	0.862818
H	2.209565	-0.002207	3.332785
H	0.990976	-1.021971	2.560222
H	0.603656	0.642161	3.017229
H	-1.873652	1.252338	2.920211
H	-3.462728	0.457675	2.994429
H	-2.055292	-0.290538	3.772469
H	-3.492945	1.110348	-1.994316
H	-4.950552	1.526812	-1.078299
H	-3.474008	2.487401	-0.867314

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	1.815334
S1	C9	1.830423
S2	P3	2.068373
S2	C11	1.835628
P3	O4	1.592337
P3	O5	1.595941
P3	O7	1.484851
O4	C15	1.436820
O5	C16	1.432700
O6	C13	1.224836
N8	C14	1.443157
N8	C13	1.338393
N8	H25	1.008476
C9	H17	1.092940
C9	C12	1.518194
C9	C13	1.522300
C10	H18	1.091053
C10	C11	1.515841
C10	H19	1.088296
C11	H20	1.087247
C11	H21	1.089897
C12	H23	1.089019
C12	H24	1.090005
C12	H22	1.091349
C14	H26	1.089340
C14	H27	1.092230
C14	H28	1.086685
C15	H30	1.089908
C15	H31	1.086907
C15	H29	1.090128
C16	H34	1.089714
C16	H32	1.091303
C16	H33	1.086981

Solvation input


CPCM Dielectric	-0.03508629Eh
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	-1809.33712857	Eh
Nuclear Repulsion	1707.24059675	Eh
Electronic Energy	-3516.57772532	Eh
One Electron Energy	-5886.75814967	Eh
Two Electron Energy	2370.18042435	Eh
Potential Energy	-3613.53277365	Eh
Kinetic Energy	1804.19564508	Eh
Virial Ratio	2.00284974
Dispersion correction	-0.018960236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23975	-3.90192	-2.66217
y	10.04686	-8.37442	1.67243
z	5.39898	-5.27716	0.12182
μ [Debye]			7.99718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33712857	Eh
Final Single Point Energy	-1809.35608881
CPCM Dielectric	-0.03508629	Eh
Nuclear Repulsion	1707.24059675	Eh
Dispersion correction	-0.018960236	Eh

Report data

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