Disulfoton_CONF98_octanol

Title:	Disulfoton_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384558
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_CONF98_octanol
S	0.179376	-1.409498	-1.105132
S	-2.496025	0.826212	-0.886342
S	0.440467	-0.374785	2.134450
P	1.028161	-0.129748	0.316557
O	2.578684	-0.403820	0.005565
O	0.888820	1.385044	-0.150584
C	-1.489670	-1.763775	-0.471822
C	-2.584104	-0.959627	-1.144552
C	3.214154	-1.631015	0.414340
C	1.126499	1.825688	-1.501233
C	-2.982141	0.968400	0.858335
C	4.116609	-1.392418	1.598738
C	0.671515	3.257141	-1.616930
C	-4.456584	0.728147	1.112837
H	-1.483539	-1.636935	0.611767
H	-1.649973	-2.826356	-0.663837
H	-3.550977	-1.340157	-0.806734
H	-2.555805	-1.108293	-2.225263
H	2.467658	-2.395282	0.646179
H	3.780328	-1.981383	-0.448911
H	2.191126	1.736787	-1.728798
H	0.573830	1.190020	-2.196370
H	-2.358752	0.305495	1.460105
H	-2.705375	1.984978	1.143744
H	4.866767	-0.630491	1.384466
H	3.548933	-1.087097	2.477772
H	4.640880	-2.317620	1.841889
H	0.848441	3.604867	-2.635193
H	-0.394398	3.353542	-1.410156
H	1.221242	3.912644	-0.940708
H	-5.076286	1.442755	0.571265
H	-4.765361	-0.275988	0.819471
H	-4.674515	0.834100	2.177670

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	1.819975
S1	P4	2.092701
S2	C11	1.816707
S2	C8	1.806558
S3	P4	1.926178
P4	O6	1.591299
P4	O5	1.604978
O5	C9	1.441155
O6	C10	1.440455
C7	H16	1.091625
C7	H15	1.091005
C7	C8	1.515587
C8	H18	1.091256
C8	H17	1.092597
C9	H20	1.090189
C9	H19	1.093211
C9	C12	1.508029
C10	C13	1.506471
C10	H21	1.092300
C10	H22	1.092123
C11	H23	1.090956
C11	C14	1.515412
C11	H24	1.091553
C12	H25	1.090496
C12	H27	1.090863
C12	H26	1.090036
C13	H30	1.090486
C13	H28	1.090447
C13	H29	1.090055
C14	H33	1.092057
C14	H31	1.089952
C14	H32	1.090731

Solvation input


CPCM Dielectric	-0.01720772Eh
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	-2002.88351730	Eh
Nuclear Repulsion	1576.47410122	Eh
Electronic Energy	-3579.35761852	Eh
One Electron Energy	-5896.90693475	Eh
Two Electron Energy	2317.54931623	Eh
Potential Energy	-4000.73641673	Eh
Kinetic Energy	1997.85289944	Eh
Virial Ratio	2.00251801
Dispersion correction	-0.016026650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17069	5.03780	-0.13290
y	2.98933	-3.95170	-0.96237
z	-0.40847	-0.71941	-1.12788
μ [Debye]			3.78372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8835173	Eh
Final Single Point Energy	-2002.89954395
CPCM Dielectric	-0.01720772	Eh
Nuclear Repulsion	1576.47410122	Eh
Dispersion correction	-0.016026650	Eh

Report data

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