Vamidothion_CONF55_octanol

Title:	Vamidothion_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389883
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_CONF55_octanol
S	1.197966	-0.986827	-0.017980
S	-1.852686	-0.432275	-1.520397
P	-2.222742	0.212533	0.426294
O	-1.805228	-0.901323	1.477421
O	-3.816315	0.094252	0.485017
O	3.384071	2.149974	-0.101437
O	-1.637669	1.529033	0.763633
N	4.098471	0.021688	0.186208
C	1.794270	0.566748	0.716472
C	0.937504	-0.485938	-1.734570
C	-0.281123	0.388672	-1.949760
C	1.795365	0.401896	2.232878
C	3.170095	0.984469	0.208567
C	5.467712	0.207370	-0.222662
C	-2.045528	-2.295318	1.294267
C	-4.650709	1.014088	-0.223896
H	1.102705	1.367803	0.455350
H	0.849068	-1.409620	-2.308229
H	1.822041	0.033157	-2.112464
H	-0.369821	0.625412	-3.011633
H	-0.213440	1.338177	-1.420900
H	2.415967	-0.434427	2.556967
H	2.175846	1.306504	2.708369
H	0.781776	0.235851	2.596235
H	3.804482	-0.919512	0.399583
H	5.696203	-0.394775	-1.103130
H	6.151809	-0.081833	0.575877
H	5.648126	1.250709	-0.465278
H	-3.109876	-2.524430	1.358866
H	-1.656046	-2.646158	0.337936
H	-1.522474	-2.813089	2.094619
H	-5.669993	0.837542	0.111473
H	-4.380534	2.047769	-0.006601
H	-4.597462	0.846420	-1.300357

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	1.807045
S1	C9	1.818954
S2	P3	2.083825
S2	C11	1.824313
P3	O5	1.599035
P3	O4	1.587407
P3	O7	1.479622
O4	C15	1.426363
O5	C16	1.429989
O6	C13	1.224863
N8	C14	1.440997
N8	H25	1.008869
N8	C13	1.337658
C9	H17	1.090016
C9	C12	1.525341
C9	C13	1.524911
C10	H18	1.090914
C10	H19	1.093009
C10	C11	1.515355
C11	H21	1.088960
C11	H20	1.091553
C12	H23	1.090492
C12	H22	1.090696
C12	H24	1.089478
C14	H28	1.086263
C14	H26	1.090876
C14	H27	1.090546
C15	H29	1.090643
C15	H31	1.087307
C15	H30	1.090575
C16	H33	1.090279
C16	H32	1.087465
C16	H34	1.090741

Solvation input


CPCM Dielectric	-0.03748852Eh
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	-1809.33476610	Eh
Nuclear Repulsion	1697.83629403	Eh
Electronic Energy	-3507.17106013	Eh
One Electron Energy	-5869.17971523	Eh
Two Electron Energy	2362.00865510	Eh
Potential Energy	-3613.55671599	Eh
Kinetic Energy	1804.22194988	Eh
Virial Ratio	2.00283381
Dispersion correction	-0.016652250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96528	-11.14627	-0.18100
y	-2.21500	-0.46110	-2.67610
z	0.30985	-1.42871	-1.11886
μ [Debye]			7.38703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.3347661	Eh
Final Single Point Energy	-1809.35141835
CPCM Dielectric	-0.03748852	Eh
Nuclear Repulsion	1697.83629403	Eh
Dispersion correction	-0.016652250	Eh

Report data

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