Disulfoton_CONF718_octanol

Title:	Disulfoton_CONF718_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384597
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_CONF718_octanol
S	-0.778497	0.650087	-1.064956
S	-2.608876	-1.887452	0.346219
S	1.316097	1.344682	1.539171
P	1.056096	0.397990	-0.123298
O	1.215868	-1.190586	-0.050589
O	2.054745	0.744196	-1.327815
C	-1.899914	0.845596	0.354823
C	-2.095339	-0.388082	1.212914
C	2.138327	-1.828631	0.856188
C	2.335156	2.109539	-1.697949
C	-4.197503	-1.387145	-0.373380
C	3.582958	-1.627943	0.468054
C	3.684552	2.537804	-1.179972
C	-5.265575	-1.034297	0.641592
H	-2.840749	1.174795	-0.088967
H	-1.535093	1.668513	0.971706
H	-2.812862	-0.141395	1.998751
H	-1.166604	-0.648480	1.723931
H	1.951721	-1.471232	1.871098
H	1.870437	-2.883590	0.819342
H	2.305808	2.133833	-2.787219
H	1.548622	2.776841	-1.335740
H	-4.040798	-0.570371	-1.080592
H	-4.508971	-2.248669	-0.967462
H	4.210056	-2.229592	1.127542
H	3.773489	-1.948960	-0.556210
H	3.900036	-0.589777	0.574732
H	3.710699	2.546957	-0.090488
H	4.478295	1.884492	-1.543801
H	3.897929	3.548850	-1.530193
H	-6.202997	-0.802025	0.132276
H	-5.451272	-1.861636	1.326518
H	-4.995770	-0.159550	1.234516

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	1.819773
S1	P4	2.077499
S2	C8	1.806375
S2	C11	1.814350
S3	P4	1.930707
P4	O5	1.598245
P4	O6	1.602504
O5	C9	1.442316
O6	C10	1.442148
C7	C8	1.515412
C7	H16	1.091252
C7	H15	1.091097
C8	H17	1.092352
C8	H18	1.091556
C9	H20	1.089064
C9	H19	1.092061
C9	C12	1.509266
C10	H21	1.089936
C10	C13	1.507508
C10	H22	1.093217
C11	H23	1.091707
C11	H24	1.091865
C11	C14	1.515073
C12	H26	1.090170
C12	H27	1.090737
C12	H25	1.090944
C13	H30	1.091054
C13	H28	1.089836
C13	H29	1.090512
C14	H32	1.089999
C14	H31	1.091839
C14	H33	1.090658

Solvation input


CPCM Dielectric	-0.01853170Eh
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	-2002.88338184	Eh
Nuclear Repulsion	1548.00018889	Eh
Electronic Energy	-3550.88357074	Eh
One Electron Energy	-5839.84583463	Eh
Two Electron Energy	2288.96226389	Eh
Potential Energy	-4000.73979382	Eh
Kinetic Energy	1997.85641198	Eh
Virial Ratio	2.00251618
Dispersion correction	-0.015542212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38444	1.92612	-0.45831
y	-0.16786	0.69866	0.53080
z	1.40793	-1.68842	-0.28049
μ [Debye]			1.91982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88338184	Eh
Final Single Point Energy	-2002.89892405
CPCM Dielectric	-0.0185317	Eh
Nuclear Repulsion	1548.00018889	Eh
Dispersion correction	-0.015542212	Eh

Report data

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