Vamidothion_CONF308_octanol

Title:	Vamidothion_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389886
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_CONF308_octanol
S	2.500938	-0.834001	-1.612172
S	-1.907355	-1.178117	-1.280660
P	-2.130292	-0.249923	0.561049
O	-3.149458	-1.217307	1.303089
O	-3.047934	1.023797	0.270019
O	3.782802	1.710496	0.045493
O	-0.863185	0.037306	1.280867
N	1.700262	1.557785	0.893179
C	2.781849	-0.470730	0.158655
C	0.731622	-0.471067	-1.772774
C	-0.123870	-1.604574	-1.243582
C	4.100053	-1.108437	0.564342
C	2.808631	1.035735	0.357190
C	1.536454	2.975679	1.100205
C	-3.488703	-0.996081	2.682348
C	-2.473270	2.179660	-0.347741
H	1.971351	-0.921935	0.735175
H	0.545976	-0.321881	-2.837361
H	0.503437	0.473485	-1.278248
H	0.148721	-1.902558	-0.233265
H	-0.032973	-2.486789	-1.876918
H	4.047816	-2.191603	0.462010
H	4.931382	-0.748639	-0.041402
H	4.323891	-0.882548	1.607778
H	0.904888	0.958557	1.077357
H	0.640166	3.137397	1.693998
H	1.428211	3.520446	0.159842
H	2.381204	3.398285	1.643797
H	-2.596694	-0.943321	3.306384
H	-4.072751	-0.083619	2.802671
H	-4.088494	-1.847044	2.994463
H	-2.024385	1.933014	-1.311937
H	-3.283910	2.885558	-0.509553
H	-1.720583	2.639188	0.293482

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	1.829400
S1	C10	1.813282
S2	P3	2.074400
S2	C11	1.834137
P3	O5	1.596599
P3	O7	1.485328
P3	O4	1.589073
O4	C15	1.437492
O5	C16	1.431043
O6	C13	1.225343
N8	H25	1.012727
N8	C14	1.442261
N8	C13	1.337274
C9	C12	1.519511
C9	H17	1.092185
C9	C13	1.519727
C10	H18	1.090902
C10	C11	1.515503
C10	H19	1.090322
C11	H21	1.089807
C11	H20	1.088044
C12	H22	1.089242
C12	H24	1.090820
C12	H23	1.089719
C14	H28	1.089812
C14	H26	1.087233
C14	H27	1.092140
C15	H29	1.089901
C15	H31	1.086878
C15	H30	1.090035
C16	H32	1.091790
C16	H33	1.087020
C16	H34	1.090353

Solvation input


CPCM Dielectric	-0.03507704Eh
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	-1809.34068019	Eh
Nuclear Repulsion	1679.40819556	Eh
Electronic Energy	-3488.74887575	Eh
One Electron Energy	-5830.97538758	Eh
Two Electron Energy	2342.22651183	Eh
Potential Energy	-3613.54641429	Eh
Kinetic Energy	1804.20573410	Eh
Virial Ratio	2.00284610
Dispersion correction	-0.017211959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66241	-8.62319	-2.96078
y	6.54206	-6.74838	-0.20633
z	7.20831	-6.28509	0.92322
μ [Debye]			7.90051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.34068019	Eh
Final Single Point Energy	-1809.35789215
CPCM Dielectric	-0.03507704	Eh
Nuclear Repulsion	1679.40819556	Eh
Dispersion correction	-0.017211959	Eh

Report data

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