Malathion_CONF746_octanol

Title:	Malathion_CONF746_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382617
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_CONF746_octanol
S	-1.411943	-1.315128	-0.063302
S	-1.420622	1.805326	1.365657
P	-2.347490	0.528312	0.263395
O	0.175665	0.664499	-1.592666
O	2.868827	-0.890604	1.280190
O	-3.773689	0.024112	0.799663
O	-2.757427	0.985189	-1.207758
O	1.999115	-0.633053	-1.601034
O	3.371753	-2.913396	0.479766
C	0.362027	-0.917071	0.125125
C	1.083477	-2.206722	0.492014
C	0.944723	-0.292020	-1.126617
C	2.566581	-2.049387	0.721021
C	0.612628	1.454230	-2.713044
C	4.250248	-0.614893	1.570489
C	1.496115	2.593842	-2.265097
C	4.323541	0.767721	2.164848
C	-3.946486	-0.386113	2.156355
C	-3.137329	2.335930	-1.488534
H	0.440904	-0.185079	0.936096
H	0.658901	-2.602829	1.419279
H	0.942706	-2.970264	-0.273465
H	1.108949	0.821282	-3.449575
H	-0.308461	1.827048	-3.158690
H	4.632701	-1.362370	2.268417
H	4.835500	-0.677945	0.650916
H	0.993363	3.215249	-1.523011
H	1.730730	3.223221	-3.124317
H	2.438403	2.242366	-1.844371
H	5.362069	1.002200	2.398511
H	3.750367	0.839895	3.089671
H	3.960008	1.524850	1.469488
H	-3.367432	-1.284798	2.376541
H	-5.004031	-0.605550	2.285161
H	-3.658564	0.405481	2.849740
H	-2.321801	3.027445	-1.276688
H	-4.018868	2.631439	-0.918141
H	-3.372269	2.372549	-2.549538

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	P3	2.092905
S1	C10	1.827819
S2	P3	1.924794
P3	O7	1.594075
P3	O6	1.604944
O4	C14	1.438700
O4	C12	1.312852
O5	C15	1.438268
O5	C13	1.321666
O6	C18	1.427850
O7	C19	1.430965
O8	C12	1.205453
O9	C13	1.205412
C10	H20	1.095312
C10	C12	1.515613
C10	C11	1.522596
C11	H22	1.090308
C11	C13	1.508906
C11	H21	1.094069
C14	H24	1.089036
C14	C16	1.509941
C14	H23	1.090612
C15	C17	1.506737
C15	H26	1.091838
C15	H25	1.091831
C16	H27	1.090687
C16	H28	1.090606
C16	H29	1.090162
C17	H32	1.090379
C17	H30	1.090009
C17	H31	1.090429
C18	H35	1.091010
C18	H34	1.087725
C18	H33	1.091522
C19	H36	1.090026
C19	H37	1.090773
C19	H38	1.087321

Solvation input


CPCM Dielectric	-0.03155594Eh
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	-1981.85582525	Eh
Nuclear Repulsion	2130.29983696	Eh
Electronic Energy	-4112.15566221	Eh
One Electron Energy	-6967.24671700	Eh
Two Electron Energy	2855.09105479	Eh
Potential Energy	-3958.05226115	Eh
Kinetic Energy	1976.19643590	Eh
Virial Ratio	2.00286378
Dispersion correction	-0.019177500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58273	-12.95121	-1.36849
y	11.59011	-9.93286	1.65725
z	0.31543	-0.08243	0.23300
μ [Debye]			5.49494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85582525	Eh
Final Single Point Energy	-1981.87500275
CPCM Dielectric	-0.03155594	Eh
Nuclear Repulsion	2130.29983696	Eh
Dispersion correction	-0.019177500	Eh

Report data

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