Malathion_CONF869_octanol

Title:	Malathion_CONF869_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382610
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19O6PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Malathion_CONF869_octanol
S	-0.582686	0.415882	-0.576754
S	-2.984127	-0.189486	1.767917
P	-2.271424	-0.660025	0.048274
O	1.439587	2.240072	-0.275922
O	2.517323	-0.611138	-0.049685
O	-1.927621	-2.213038	-0.048771
O	-3.200501	-0.441322	-1.237833
O	2.073942	1.958458	1.846311
O	1.613541	-2.620515	0.343960
C	0.286408	0.623086	1.021073
C	0.828338	-0.698696	1.555829
C	1.375001	1.675671	0.907411
C	1.678028	-1.435898	0.555133
C	2.439901	3.254767	-0.493378
C	3.403858	-1.116413	-1.062417
C	2.359078	3.672158	-1.938340
C	4.642355	-1.743681	-0.469552
C	-1.467378	-2.836193	-1.254410
C	-3.965880	0.759853	-1.380576
H	-0.441132	1.011190	1.741233
H	1.427171	-0.505788	2.451321
H	0.009692	-1.343200	1.871310
H	2.248282	4.097583	0.173144
H	3.424367	2.847214	-0.256515
H	2.870239	-1.812249	-1.711747
H	3.662855	-0.239706	-1.654489
H	3.094523	4.454602	-2.123573
H	1.376857	4.073780	-2.188817
H	2.578958	2.842170	-2.610168
H	4.419194	-2.649449	0.093161
H	5.165719	-1.046355	0.185357
H	5.323473	-2.015279	-1.276909
H	-0.694265	-2.246835	-1.749206
H	-2.296769	-2.997698	-1.941621
H	-1.047863	-3.797013	-0.968596
H	-3.339226	1.649630	-1.300136
H	-4.754942	0.807354	-0.630166
H	-4.412352	0.729218	-2.371095

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	C10	1.830658
S1	P3	2.097635
S2	P3	1.920032
P3	O6	1.593571
P3	O7	1.601589
O4	C14	1.441361
O4	C12	1.312630
O5	C13	1.323046
O5	C15	1.437662
O6	C18	1.433078
O7	C19	1.431434
O8	C12	1.204168
O9	C13	1.205019
C10	C12	1.518515
C10	H20	1.094792
C10	C11	1.525372
C11	H21	1.094404
C11	H22	1.088621
C11	C13	1.505600
C14	C16	1.506208
C14	H23	1.091471
C14	H24	1.091502
C15	H26	1.089148
C15	C17	1.509579
C15	H25	1.091131
C16	H29	1.090220
C16	H27	1.089683
C16	H28	1.090320
C17	H32	1.090648
C17	H30	1.089432
C17	H31	1.090449
C18	H35	1.086673
C18	H33	1.090811
C18	H34	1.089143
C19	H37	1.089950
C19	H36	1.091269
C19	H38	1.086924

Solvation input


CPCM Dielectric	-0.03081066Eh
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	-1981.85611911	Eh
Nuclear Repulsion	2149.98160356	Eh
Electronic Energy	-4131.83772267	Eh
One Electron Energy	-7006.38078914	Eh
Two Electron Energy	2874.54306647	Eh
Potential Energy	-3958.06468385	Eh
Kinetic Energy	1976.20856475	Eh
Virial Ratio	2.00285777
Dispersion correction	-0.019908360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94595	-17.95013	0.99583
y	4.71352	-3.49201	1.22151
z	-13.65024	10.92817	-2.72207
μ [Debye]			7.99493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85611911	Eh
Final Single Point Energy	-1981.87602747
CPCM Dielectric	-0.03081066	Eh
Nuclear Repulsion	2149.98160356	Eh
Dispersion correction	-0.019908360	Eh

Report data

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