Disulfoton_CONF1184_octanol

Title:	Disulfoton_CONF1184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384688
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_CONF1184_octanol
S	-0.261646	-0.319994	1.550733
S	-3.479429	-0.541499	-1.505622
S	2.665891	1.143545	1.806046
P	1.380977	0.451451	0.551598
O	1.907995	-0.701341	-0.434359
O	0.763368	1.470351	-0.511124
C	-1.353465	-0.931906	0.205503
C	-2.337443	0.122695	-0.261651
C	2.600773	-1.856907	0.071687
C	1.544007	2.518506	-1.124605
C	-4.735031	-1.322179	-0.445292
C	3.522879	-2.370559	-1.003816
C	2.527456	2.003048	-2.146360
C	-5.702005	-0.334260	0.176224
H	-1.869494	-1.786323	0.645251
H	-0.745200	-1.309623	-0.615239
H	-1.816935	0.956563	-0.730689
H	-2.907527	0.530578	0.574360
H	3.168319	-1.590254	0.966853
H	1.862600	-2.611024	0.353813
H	0.805379	3.167929	-1.591730
H	2.049057	3.092582	-0.344885
H	-5.266565	-2.022392	-1.092167
H	-4.236332	-1.924080	0.316849
H	4.043977	-3.255506	-0.637012
H	2.976787	-2.654118	-1.903938
H	4.273975	-1.626261	-1.270339
H	2.968455	2.855081	-2.665360
H	3.342774	1.440043	-1.691787
H	2.040523	1.375010	-2.892482
H	-6.238969	0.226523	-0.588668
H	-6.439068	-0.859979	0.787127
H	-5.193156	0.380638	0.823992

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	1.837430
S1	P4	2.071620
S2	C11	1.819422
S2	C8	1.814593
S3	P4	1.924484
P4	O5	1.605861
P4	O6	1.596551
O5	C9	1.439221
O6	C10	1.443740
C7	H15	1.090730
C7	H16	1.089162
C7	C8	1.516123
C8	H18	1.090999
C8	H17	1.089156
C9	H19	1.092948
C9	H20	1.092331
C9	C12	1.506926
C10	H21	1.088819
C10	H22	1.092063
C10	C13	1.508924
C11	C14	1.515686
C11	H23	1.091455
C11	H24	1.091716
C12	H25	1.090513
C12	H26	1.090340
C12	H27	1.090486
C13	H29	1.090117
C13	H28	1.090780
C13	H30	1.090061
C14	H33	1.090692
C14	H31	1.089893
C14	H32	1.092174

Solvation input


CPCM Dielectric	-0.01869920Eh
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	-2002.88655274	Eh
Nuclear Repulsion	1500.20888276	Eh
Electronic Energy	-3503.09543550	Eh
One Electron Energy	-5743.52433066	Eh
Two Electron Energy	2240.42889516	Eh
Potential Energy	-4000.72185658	Eh
Kinetic Energy	1997.83530384	Eh
Virial Ratio	2.00252836
Dispersion correction	-0.014456524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68956	6.89954	-0.79002
y	-5.88825	4.87182	-1.01643
z	-11.11106	10.18386	-0.92720
μ [Debye]			4.03255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88655274	Eh
Final Single Point Energy	-2002.90100926
CPCM Dielectric	-0.0186992	Eh
Nuclear Repulsion	1500.20888276	Eh
Dispersion correction	-0.014456524	Eh

Report data

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