Vamidothion_CONF5_octanol

Title:	Vamidothion_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389885
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_CONF5_octanol
S	1.305161	-0.058272	-1.622254
S	-1.728330	-1.575979	-0.782042
P	-1.604418	-0.104282	0.681209
O	-3.112496	-0.035451	1.199940
O	-1.446020	1.329868	0.024326
O	3.375763	2.082117	-0.124105
O	-0.563899	-0.347061	1.712056
N	1.728661	1.519950	1.326160
C	2.497172	-0.148060	-0.231573
C	0.866387	-1.800451	-1.810817
C	-0.074766	-2.347000	-0.757721
C	3.851957	-0.664393	-0.671729
C	2.580176	1.268303	0.328624
C	1.538297	2.818616	1.920759
C	-3.700587	-1.124556	1.919303
C	-2.193560	1.767366	-1.111057
H	2.072615	-0.811964	0.524783
H	1.771794	-2.411373	-1.826209
H	0.419089	-1.887020	-2.802428
H	0.337769	-2.287052	0.247830
H	-0.261358	-3.403546	-0.958794
H	3.770544	-1.676053	-1.069101
H	4.293061	-0.034498	-1.442042
H	4.540174	-0.705360	0.175240
H	1.046702	0.808424	1.563329
H	0.623640	3.292192	1.557520
H	2.376829	3.470046	1.691324
H	1.465804	2.725012	3.003848
H	-3.901942	-1.967719	1.257953
H	-3.061879	-1.454335	2.739194
H	-4.640420	-0.761279	2.327660
H	-3.246751	1.900799	-0.862616
H	-1.775270	2.724624	-1.411542
H	-2.101663	1.067845	-1.942893

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	1.806451
S1	C9	1.833834
S2	C11	1.824648
S2	P3	2.079026
P3	O5	1.585362
P3	O7	1.484677
P3	O4	1.596283
O4	C15	1.431602
O5	C16	1.428046
O6	C13	1.224833
N8	H25	1.013699
N8	C13	1.335471
N8	C14	1.440944
C9	C12	1.515183
C9	H17	1.092287
C9	C13	1.525383
C10	H18	1.092348
C10	C11	1.514429
C10	H19	1.091266
C11	H20	1.088536
C11	H21	1.091575
C12	H23	1.088450
C12	H24	1.092098
C12	H22	1.089949
C14	H26	1.092160
C14	H27	1.086341
C14	H28	1.089541
C15	H31	1.087204
C15	H30	1.090378
C15	H29	1.090345
C16	H34	1.090746
C16	H32	1.090293
C16	H33	1.087015

Solvation input


CPCM Dielectric	-0.03465512Eh
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	-1809.33760582	Eh
Nuclear Repulsion	1736.54645046	Eh
Electronic Energy	-3545.88405629	Eh
One Electron Energy	-5946.30017588	Eh
Two Electron Energy	2400.41611959	Eh
Potential Energy	-3613.56289494	Eh
Kinetic Energy	1804.22528912	Eh
Virial Ratio	2.00283352
Dispersion correction	-0.017485266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.86058	-7.44282	-2.58223
y	-1.68428	-0.66889	-2.35317
z	1.81039	-1.79148	0.01891
μ [Debye]			8.88019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33760582	Eh
Final Single Point Energy	-1809.35509109
CPCM Dielectric	-0.03465512	Eh
Nuclear Repulsion	1736.54645046	Eh
Dispersion correction	-0.017485266	Eh

Report data

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