Malathion_CONF794_octanol

Title:	Malathion_CONF794_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382615
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_CONF794_octanol
S	0.114376	0.161513	-1.218771
S	-1.328585	-1.071680	1.637253
P	-1.585000	-0.424437	-0.156834
O	-0.142692	2.473109	0.746355
O	2.659048	-1.735403	0.624468
O	-2.230928	-1.449501	-1.205774
O	-2.555740	0.828100	-0.341632
O	1.961941	3.021718	0.236601
O	3.235220	-1.630011	-1.534882
C	1.264773	0.724614	0.090299
C	2.684108	0.389315	-0.351428
C	1.083311	2.206247	0.350883
C	2.887213	-1.097071	-0.511696
C	-0.467790	3.834063	1.088095
C	2.766345	-3.168363	0.662787
C	-1.924101	3.881450	1.471501
C	1.504819	-3.837662	0.172063
C	-1.807601	-2.812211	-1.281640
C	-3.830884	0.849680	0.316084
H	1.008634	0.184971	1.008140
H	2.932830	0.882489	-1.290622
H	3.381050	0.755102	0.407406
H	0.165578	4.155946	1.917219
H	-0.266783	4.483182	0.233857
H	3.641369	-3.496903	0.100326
H	2.939118	-3.398562	1.713000
H	-2.572607	3.631585	0.632241
H	-2.171107	4.894821	1.788679
H	-2.145827	3.211177	2.302340
H	1.339829	-3.672044	-0.892231
H	0.631968	-3.483188	0.721356
H	1.586785	-4.913569	0.331646
H	-0.775926	-2.885404	-1.627058
H	-2.457707	-3.299357	-2.004385
H	-1.907167	-3.311521	-0.317633
H	-4.449844	0.004465	0.012907
H	-4.320008	1.771734	0.013472
H	-3.713142	0.842628	1.399515

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	1.831437
S1	P3	2.087804
S2	P3	1.924427
P3	O7	1.595411
P3	O6	1.602577
O4	C14	1.440372
O4	C12	1.315559
O5	C13	1.323025
O5	C15	1.437482
O6	C18	1.428965
O7	C19	1.434938
O8	C12	1.204178
O9	C13	1.205008
C10	C12	1.515278
C10	C11	1.523831
C10	H20	1.095104
C11	C13	1.508735
C11	H21	1.089573
C11	H22	1.093324
C14	C16	1.506681
C14	H24	1.091550
C14	H23	1.091884
C15	H26	1.088940
C15	C17	1.510039
C15	H25	1.090857
C16	H28	1.090199
C16	H29	1.090285
C16	H27	1.089656
C17	H32	1.090762
C17	H30	1.089666
C17	H31	1.090524
C18	H33	1.090424
C18	H34	1.087341
C18	H35	1.090199
C19	H38	1.089833
C19	H37	1.086738
C19	H36	1.090604

Solvation input


CPCM Dielectric	-0.03053409Eh
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	-1981.85604900	Eh
Nuclear Repulsion	2164.95013378	Eh
Electronic Energy	-4146.80618278	Eh
One Electron Energy	-7036.48048088	Eh
Two Electron Energy	2889.67429810	Eh
Potential Energy	-3958.05459795	Eh
Kinetic Energy	1976.19854896	Eh
Virial Ratio	2.00286282
Dispersion correction	-0.021350706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.29638	3.57832	-1.71805
y	-2.46461	2.11703	-0.34758
z	5.35814	-4.42904	0.92910
μ [Debye]			5.04260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.856049	Eh
Final Single Point Energy	-1981.8773997
CPCM Dielectric	-0.03053409	Eh
Nuclear Repulsion	2164.95013378	Eh
Dispersion correction	-0.021350706	Eh

Report data

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