Vamidothion_CONF27_octanol

Title:	Vamidothion_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389887
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_CONF27_octanol
S	2.385809	-1.587280	-0.832158
S	-1.821351	-0.247505	-1.454167
P	-2.105092	0.138762	0.573656
O	-2.414799	-1.229184	1.318605
O	-3.535269	0.842659	0.589227
O	3.983471	1.234642	-0.456382
O	-0.981228	0.851162	1.221969
N	1.994792	1.750600	0.495539
C	2.774288	-0.531237	0.614882
C	0.570390	-1.561248	-0.832131
C	0.006566	-0.338340	-1.528556
C	4.026904	-1.067864	1.288171
C	2.978974	0.905138	0.160770
C	1.943372	3.135791	0.099101
C	-3.433645	-2.139131	0.897507
C	-3.701951	2.173133	0.084278
H	1.930504	-0.609001	1.304813
H	0.230537	-1.643416	0.200313
H	0.250183	-2.468468	-1.346110
H	0.233024	-0.367470	-2.594975
H	0.410523	0.591639	-1.137595
H	3.860317	-2.081493	1.647754
H	4.880053	-1.081628	0.610870
H	4.292179	-0.447024	2.145652
H	1.179712	1.382776	0.966707
H	1.916381	3.789492	0.971569
H	1.053978	3.331426	-0.501019
H	2.818579	3.389750	-0.491856
H	-3.365457	-2.354148	-0.170541
H	-3.277384	-3.063553	1.448117
H	-4.425390	-1.750003	1.126653
H	-3.572371	2.202177	-0.998033
H	-4.716489	2.477429	0.328527
H	-3.000328	2.864747	0.551306

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	1.833049
S1	C10	1.815606
S2	C11	1.831684
S2	P3	2.083693
P3	O7	1.480167
P3	O5	1.594089
P3	O4	1.588126
O4	C15	1.429466
O5	C16	1.432801
O6	C13	1.224118
N8	C13	1.339959
N8	C14	1.441722
N8	H25	1.010767
C9	C13	1.520292
C9	C12	1.519978
C9	H17	1.092714
C10	C11	1.516051
C10	H19	1.090759
C10	H18	1.090042
C11	H21	1.086689
C11	H20	1.090588
C12	H22	1.088345
C12	H24	1.091369
C12	H23	1.089399
C14	H26	1.090529
C14	H28	1.086146
C14	H27	1.090614
C15	H30	1.087265
C15	H31	1.089719
C15	H29	1.091608
C16	H34	1.090284
C16	H32	1.090427
C16	H33	1.086987

Solvation input


CPCM Dielectric	-0.03461547Eh
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	-1809.33835070	Eh
Nuclear Repulsion	1676.83122500	Eh
Electronic Energy	-3486.16957570	Eh
One Electron Energy	-5826.07309191	Eh
Two Electron Energy	2339.90351621	Eh
Potential Energy	-3613.53909405	Eh
Kinetic Energy	1804.20074335	Eh
Virial Ratio	2.00284758
Dispersion correction	-0.016704852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68711	-6.23294	-3.54583
y	3.40755	-3.65234	-0.24479
z	2.97849	-2.81092	0.16757
μ [Debye]			9.04428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.3383507	Eh
Final Single Point Energy	-1809.35505556
CPCM Dielectric	-0.03461547	Eh
Nuclear Repulsion	1676.831225	Eh
Dispersion correction	-0.016704852	Eh

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