Disulfoton_CONF884_octanol

Title:	Disulfoton_CONF884_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384569
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_CONF884_octanol
S	-0.082423	-1.595065	1.519675
S	-3.578623	-0.829872	-1.137276
S	2.688638	0.183415	1.809968
P	1.077983	-0.032821	0.777234
O	1.299294	-0.290377	-0.791434
O	0.049729	1.185233	0.720553
C	-1.767677	-1.223560	0.897247
C	-1.943382	-1.401151	-0.597724
C	2.198209	-1.314850	-1.256336
C	0.474908	2.563613	0.778883
C	-3.316547	0.971492	-1.133487
C	3.478783	-0.708406	-1.773932
C	1.100958	3.035326	-0.509873
C	-2.453198	1.475738	-2.272622
H	-2.036436	-0.224325	1.232851
H	-2.403075	-1.924671	1.440202
H	-1.871914	-2.455453	-0.867653
H	-1.179781	-0.877184	-1.169317
H	2.406049	-2.038920	-0.463861
H	1.666258	-1.844304	-2.046840
H	-0.434418	3.121250	0.997344
H	1.158574	2.694621	1.620223
H	-4.317169	1.403361	-1.193534
H	-2.908668	1.275853	-0.167805
H	4.039674	-0.220701	-0.976918
H	4.105753	-1.496296	-2.193495
H	3.286349	0.019781	-2.562676
H	1.274359	4.110175	-0.442036
H	2.063838	2.560834	-0.700831
H	0.446926	2.857848	-1.364088
H	-1.449454	1.050219	-2.247488
H	-2.896574	1.237798	-3.239630
H	-2.348677	2.561019	-2.210078

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	1.834534
S1	P4	2.082875
S2	C11	1.820333
S2	C8	1.814246
S3	P4	1.925489
P4	O6	1.595047
P4	O5	1.605002
O5	C9	1.440044
O6	C10	1.443645
C7	H15	1.087811
C7	H16	1.090911
C7	C8	1.515701
C8	H17	1.090652
C8	H18	1.088277
C9	C12	1.508493
C9	H20	1.090041
C9	H19	1.093385
C10	H22	1.091978
C10	C13	1.508424
C10	H21	1.088833
C11	H24	1.091578
C11	H23	1.091495
C11	C14	1.515673
C12	H27	1.090598
C12	H25	1.089810
C12	H26	1.090823
C13	H28	1.090858
C13	H29	1.090296
C13	H30	1.090385
C14	H33	1.092095
C14	H31	1.090505
C14	H32	1.090093

Solvation input


CPCM Dielectric	-0.01748040Eh
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	-2002.88391055	Eh
Nuclear Repulsion	1563.34488172	Eh
Electronic Energy	-3566.22879227	Eh
One Electron Energy	-5869.47605361	Eh
Two Electron Energy	2303.24726134	Eh
Potential Energy	-4000.72206077	Eh
Kinetic Energy	1997.83815021	Eh
Virial Ratio	2.00252561
Dispersion correction	-0.017409010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.95811	1.40237	-0.55574
y	11.54742	-10.70716	0.84026
z	-16.66378	15.38277	-1.28101
μ [Debye]			4.14233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88391055	Eh
Final Single Point Energy	-2002.90131956
CPCM Dielectric	-0.0174804	Eh
Nuclear Repulsion	1563.34488172	Eh
Dispersion correction	-0.017409010	Eh

Report data

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