Disulfoton_CONF1349_octanol

Title:	Disulfoton_CONF1349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384678
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF1349_octanol
S	-0.422918	0.912425	1.274889
S	-3.360907	-1.403854	-1.126887
S	2.871351	0.946382	1.479246
P	1.378998	0.449044	0.366170
O	1.208477	-1.095463	-0.001076
O	1.345017	1.095741	-1.102371
C	-1.658018	0.450750	-0.004063
C	-2.124994	-0.984602	0.133022
C	2.280803	-1.822937	-0.644603
C	1.781942	2.445857	-1.352333
C	-4.862447	-0.664968	-0.414865
C	2.936392	-2.759912	0.336884
C	3.134246	2.440047	-2.018617
C	-5.438218	-1.453506	0.743941
H	-1.242866	0.647744	-0.991351
H	-2.479917	1.151991	0.143937
H	-2.532782	-1.174790	1.126671
H	-1.297074	-1.677274	-0.010594
H	1.818055	-2.368591	-1.466717
H	3.012649	-1.137856	-1.079243
H	1.024825	2.893265	-1.996183
H	1.807340	3.021731	-0.424412
H	-4.654038	0.367031	-0.127746
H	-5.577283	-0.617868	-1.238278
H	3.425838	-2.212607	1.142427
H	2.214569	-3.451679	0.772091
H	3.694983	-3.348825	-0.180065
H	3.895352	2.012504	-1.365911
H	3.115962	1.874988	-2.951225
H	3.428975	3.463481	-2.253812
H	-6.345994	-0.971404	1.112447
H	-5.695691	-2.468618	0.441991
H	-4.741705	-1.517084	1.580660

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	C7	1.836936
S1	P4	2.070602
S2	C11	1.818667
S2	C8	1.814008
S3	P4	1.927019
P4	O5	1.596699
P4	O6	1.604987
O5	C9	1.446799
O6	C10	1.440902
C7	H16	1.090487
C7	H15	1.088988
C7	C8	1.515617
C8	H18	1.088977
C8	H17	1.090780
C9	C12	1.506996
C9	H20	1.092633
C9	H19	1.089837
C10	H22	1.092389
C10	C13	1.507546
C10	H21	1.089928
C11	H23	1.091281
C11	H24	1.091429
C11	C14	1.515301
C12	H26	1.090401
C12	H25	1.089954
C12	H27	1.090649
C13	H28	1.090000
C13	H30	1.090687
C13	H29	1.090589
C14	H33	1.090537
C14	H31	1.091914
C14	H32	1.089917

Solvation input


CPCM Dielectric	-0.01849717Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88567882	Eh
Nuclear Repulsion	1501.86582603	Eh
Electronic Energy	-3504.75150485	Eh
One Electron Energy	-5746.86445834	Eh
Two Electron Energy	2242.11295349	Eh
Potential Energy	-4000.72579871	Eh
Kinetic Energy	1997.84011989	Eh
Virial Ratio	2.00252551
Dispersion correction	-0.014604836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83632	6.79225	-1.04408
y	-5.26288	5.42423	0.16134
z	-7.63566	6.35550	-1.28015
μ [Debye]			4.21887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88567882	Eh
Final Single Point Energy	-2002.90028365
CPCM Dielectric	-0.01849717	Eh
Nuclear Repulsion	1501.86582603	Eh
Dispersion correction	-0.014604836	Eh

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