Vamidothion_CONF175_octanol

Title:	Vamidothion_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389894
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_CONF175_octanol
S	1.256883	-0.077779	-1.671624
S	-1.707461	-1.826369	-0.772263
P	-1.686524	-0.178464	0.481413
O	-3.167398	-0.194326	1.088093
O	-1.785083	1.064500	-0.496143
O	3.474858	2.123437	-0.241410
O	-0.606392	-0.169570	1.503666
N	1.736895	1.632917	1.106358
C	2.549862	-0.095263	-0.372219
C	0.896464	-1.843798	-1.820969
C	0.018428	-2.419674	-0.729596
C	3.885109	-0.583221	-0.896081
C	2.634787	1.330873	0.165577
C	1.649159	2.946550	1.694554
C	-3.497986	-1.105320	2.139455
C	-1.601102	2.408609	-0.028822
H	2.199938	-0.750553	0.429363
H	1.832514	-2.405426	-1.854803
H	0.426003	-1.972067	-2.797005
H	0.430336	-2.264276	0.266348
H	-0.065613	-3.498745	-0.870887
H	4.632055	-0.588085	-0.099640
H	3.805970	-1.605055	-1.266602
H	4.254173	0.040830	-1.708067
H	1.008171	0.961326	1.321290
H	2.615849	3.273255	2.077940
H	0.954821	2.905826	2.529895
H	1.292008	3.699254	0.988438
H	-3.265596	-2.136384	1.866023
H	-2.973608	-0.850515	3.060422
H	-4.569354	-1.020919	2.304279
H	-1.444001	2.468430	1.047985
H	-0.739600	2.834609	-0.539317
H	-2.490665	2.981931	-0.283099

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	1.808599
S1	C9	1.833181
S2	C11	1.825520
S2	P3	2.070684
P3	O4	1.600406
P3	O7	1.487201
P3	O5	1.584389
O4	C15	1.429881
O5	C16	1.434875
O6	C13	1.224547
N8	H25	1.014036
N8	C14	1.441979
N8	C13	1.335107
C9	C12	1.515064
C9	H17	1.092879
C9	C13	1.526532
C10	H18	1.092136
C10	C11	1.514488
C10	H19	1.091070
C11	H20	1.088908
C11	H21	1.091522
C12	H22	1.091911
C12	H23	1.089814
C12	H24	1.088563
C14	H26	1.090051
C14	H27	1.086995
C14	H28	1.092117
C15	H30	1.089990
C15	H29	1.091725
C15	H31	1.087253
C16	H33	1.088240
C16	H34	1.088429
C16	H32	1.089850

Solvation input


CPCM Dielectric	-0.03497123Eh
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	-1809.33722138	Eh
Nuclear Repulsion	1730.18305450	Eh
Electronic Energy	-3539.52027589	Eh
One Electron Energy	-5933.37756344	Eh
Two Electron Energy	2393.85728755	Eh
Potential Energy	-3613.55877048	Eh
Kinetic Energy	1804.22154909	Eh
Virial Ratio	2.00283539
Dispersion correction	-0.018008259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31440	-10.09823	-1.78382
y	1.58458	-3.38124	-1.79666
z	6.29943	-5.15143	1.14800
μ [Debye]			7.06597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33722138	Eh
Final Single Point Energy	-1809.35522964
CPCM Dielectric	-0.03497123	Eh
Nuclear Repulsion	1730.1830545	Eh
Dispersion correction	-0.018008259	Eh

Report data

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