Vamidothion_CONF212_octanol

Title:	Vamidothion_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389893
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_octanol
S	1.401561	-0.055281	-1.588407
S	-1.778513	-1.437131	-0.960417
P	-1.838082	-0.093089	0.624848
O	-3.191684	-0.414887	1.402066
O	-2.321005	1.291298	0.015878
O	3.702879	1.909769	0.096365
O	-0.612118	-0.095308	1.463209
N	1.716381	1.659860	1.155505
C	2.542752	-0.182408	-0.158119
C	0.873989	-1.774069	-1.780009
C	-0.157258	-2.261335	-0.781791
C	3.865985	-0.816215	-0.533806
C	2.717301	1.239601	0.377177
C	1.629614	2.977219	1.732968
C	-3.301469	-1.613007	2.174873
C	-1.542259	2.026440	-0.932659
H	2.045206	-0.784388	0.605972
H	1.744128	-2.432562	-1.731994
H	0.486758	-1.852156	-2.797172
H	0.185539	-2.173731	0.247795
H	-0.355754	-3.319482	-0.962075
H	4.521341	-0.881693	0.336529
H	3.718523	-1.831385	-0.899838
H	4.381313	-0.250984	-1.308092
H	0.926111	1.038932	1.298934
H	2.446815	3.601702	1.382946
H	1.676216	2.932227	2.822547
H	0.690594	3.455855	1.454368
H	-4.235455	-1.544832	2.727431
H	-3.333818	-2.493429	1.530209
H	-2.478852	-1.713232	2.883446
H	-2.111909	2.921531	-1.169014
H	-0.576575	2.313255	-0.518642
H	-1.385326	1.449472	-1.843355

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	1.808114
S1	C9	1.834176
S2	P3	2.079198
S2	C11	1.827481
P3	O5	1.587635
P3	O7	1.485208
P3	O4	1.593694
O4	C15	1.429956
O5	C16	1.430595
O6	C13	1.224477
N8	H25	1.015209
N8	C13	1.335759
N8	C14	1.440981
C9	C12	1.514529
C9	H17	1.092596
C9	C13	1.529418
C10	H18	1.092273
C10	H19	1.091176
C10	C11	1.515697
C11	H20	1.088683
C11	H21	1.091594
C12	H22	1.091449
C12	H23	1.089172
C12	H24	1.088379
C14	H28	1.090169
C14	H27	1.091503
C14	H26	1.086422
C15	H30	1.091687
C15	H31	1.090330
C15	H29	1.087335
C16	H34	1.089444
C16	H32	1.086993
C16	H33	1.089137

Solvation input


CPCM Dielectric	-0.03300276Eh
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	-1809.33625653	Eh
Nuclear Repulsion	1723.02365231	Eh
Electronic Energy	-3532.35990884	Eh
One Electron Energy	-5918.64678900	Eh
Two Electron Energy	2386.28688016	Eh
Potential Energy	-3613.56243805	Eh
Kinetic Energy	1804.22618152	Eh
Virial Ratio	2.00283228
Dispersion correction	-0.017866897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21616	-11.07903	-1.86287
y	-1.80202	-0.43825	-2.24027
z	2.99964	-2.80557	0.19407
μ [Debye]			7.42221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33625653	Eh
Final Single Point Energy	-1809.35412342
CPCM Dielectric	-0.03300276	Eh
Nuclear Repulsion	1723.02365231	Eh
Dispersion correction	-0.017866897	Eh

Report data

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