Disulfoton_CONF829_octanol

Title:	Disulfoton_CONF829_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384579
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_CONF829_octanol
S	-0.101185	-0.300862	1.490809
S	-3.571633	-0.446254	-1.285207
S	2.961301	0.916810	1.409099
P	1.496004	0.303560	0.318977
O	1.834021	-0.888092	-0.702551
O	0.817906	1.352931	-0.677220
C	-1.337714	-0.901998	0.270743
C	-2.314130	0.182632	-0.139558
C	2.850581	-1.875476	-0.452405
C	1.601597	2.046606	-1.676235
C	-4.733649	-1.243184	-0.135613
C	2.448825	-2.885603	0.593873
C	1.759082	3.496792	-1.298487
C	-5.627962	-0.268389	0.603971
H	-1.846272	-1.719848	0.782654
H	-0.822127	-1.330721	-0.587227
H	-1.798483	0.986004	-0.664079
H	-2.798863	0.627760	0.730464
H	3.006750	-2.358832	-1.415974
H	3.779734	-1.373983	-0.174409
H	2.576140	1.571796	-1.808661
H	1.054766	1.938256	-2.612308
H	-5.331904	-1.915942	-0.752842
H	-4.177600	-1.876205	0.558368
H	3.208874	-3.667281	0.634163
H	2.378539	-2.444151	1.587879
H	1.497027	-3.360132	0.353555
H	2.351073	3.611016	-0.390531
H	2.272122	4.023651	-2.104207
H	0.792208	3.978288	-1.148868
H	-6.306954	-0.808292	1.267307
H	-5.054463	0.424992	1.220259
H	-6.232107	0.317153	-0.088857

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	1.838186
S1	P4	2.071118
S2	C11	1.818501
S2	C8	1.813649
S3	P4	1.926535
P4	O6	1.597938
P4	O5	1.605556
O5	C9	1.439060
O6	C10	1.446854
C7	H15	1.090671
C7	H16	1.088920
C7	C8	1.515967
C8	H17	1.089229
C8	H18	1.090891
C9	H19	1.089260
C9	H20	1.091834
C9	C12	1.508795
C10	C13	1.506829
C10	H22	1.089494
C10	H21	1.092115
C11	H23	1.091551
C11	H24	1.091566
C11	C14	1.515588
C12	H27	1.090344
C12	H25	1.091017
C12	H26	1.089894
C13	H28	1.089901
C13	H29	1.090860
C13	H30	1.090445
C14	H33	1.089890
C14	H32	1.090637
C14	H31	1.092035

Solvation input


CPCM Dielectric	-0.01861885Eh
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	-2002.88555468	Eh
Nuclear Repulsion	1505.00264849	Eh
Electronic Energy	-3507.88820317	Eh
One Electron Energy	-5753.17906044	Eh
Two Electron Energy	2245.29085726	Eh
Potential Energy	-4000.71740225	Eh
Kinetic Energy	1997.83184757	Eh
Virial Ratio	2.00252960
Dispersion correction	-0.014752073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41231	10.62549	-0.78681
y	-3.52782	2.44631	-1.08151
z	-5.17796	4.21458	-0.96338
μ [Debye]			4.18961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88555468	Eh
Final Single Point Energy	-2002.90030675
CPCM Dielectric	-0.01861885	Eh
Nuclear Repulsion	1505.00264849	Eh
Dispersion correction	-0.014752073	Eh

Report data

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