Disulfoton_CONF1005_octanol

Title:	Disulfoton_CONF1005_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384710
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_CONF1005_octanol
S	0.301871	-0.030696	1.897538
S	-3.649033	-0.781443	0.026555
S	3.276156	0.134828	0.521885
P	1.393349	0.297592	0.158915
O	0.778606	-0.617894	-1.000367
O	0.873532	1.695068	-0.429096
C	-1.427867	0.206135	1.322257
C	-2.072329	-1.089274	0.867519
C	1.397338	-1.850911	-1.420585
C	1.128349	2.924522	0.274146
C	-3.025418	-0.294994	-1.612630
C	1.268095	-2.965314	-0.412032
C	0.950459	4.064496	-0.693686
C	-2.588607	-1.466888	-2.468831
H	-1.431317	0.965406	0.541386
H	-1.962422	0.626178	2.174210
H	-2.283227	-1.732300	1.722753
H	-1.420642	-1.652682	0.201647
H	0.888414	-2.107520	-2.348556
H	2.446306	-1.662324	-1.656278
H	0.433059	3.008486	1.112659
H	2.143815	2.916062	0.678515
H	-3.842875	0.245698	-2.092536
H	-2.213705	0.424163	-1.485546
H	1.814985	-2.755248	0.507451
H	0.228305	-3.172866	-0.159206
H	1.691371	-3.873455	-0.844019
H	-0.062617	4.099294	-1.095506
H	1.136533	5.005612	-0.175602
H	1.654010	3.995186	-1.523800
H	-3.427677	-2.123904	-2.697213
H	-2.175016	-1.109614	-3.414221
H	-1.818200	-2.066390	-1.982125

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	P4	2.078920
S1	C7	1.838214
S2	C11	1.820015
S2	C8	1.813278
S3	P4	1.924370
P4	O6	1.602781
P4	O5	1.599987
O5	C9	1.442132
O6	C10	1.439110
C7	H15	1.089157
C7	H16	1.089958
C7	C8	1.516642
C8	H18	1.088811
C8	H17	1.090590
C9	H20	1.091536
C9	H19	1.089028
C9	C12	1.508568
C10	H22	1.093049
C10	H21	1.092512
C10	C13	1.505950
C11	H24	1.091886
C11	H23	1.091281
C11	C14	1.515658
C12	H27	1.091098
C12	H25	1.090259
C12	H26	1.090028
C13	H29	1.090291
C13	H30	1.090356
C13	H28	1.090410
C14	H32	1.092000
C14	H31	1.089893
C14	H33	1.090785

Solvation input


CPCM Dielectric	-0.01864429Eh
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	-2002.88589860	Eh
Nuclear Repulsion	1558.66065712	Eh
Electronic Energy	-3561.54655572	Eh
One Electron Energy	-5859.94953682	Eh
Two Electron Energy	2298.40298110	Eh
Potential Energy	-4000.72519934	Eh
Kinetic Energy	1997.83930074	Eh
Virial Ratio	2.00252603
Dispersion correction	-0.017116610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.31574	8.32849	-0.98724
y	-1.02294	1.24086	0.21792
z	-11.87574	11.12696	-0.74878
μ [Debye]			3.19783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8858986	Eh
Final Single Point Energy	-2002.90301521
CPCM Dielectric	-0.01864429	Eh
Nuclear Repulsion	1558.66065712	Eh
Dispersion correction	-0.017116610	Eh

Report data

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