Malathion_CONF636_water

Title:	Malathion_CONF636_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382587
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_CONF636_water
S	-0.886133	-0.418063	-1.303215
S	-2.400049	-0.514306	1.779004
P	-2.482418	0.084555	-0.046078
O	0.236538	1.763281	0.591245
O	3.879817	-1.794884	-0.560938
O	-3.694634	-0.481363	-0.929434
O	-2.651756	1.650837	-0.298716
O	2.166484	1.316024	-0.450083
O	2.805472	-1.209721	1.314943
C	0.545303	-0.431564	-0.162765
C	1.583686	-1.375740	-0.743758
C	1.087103	0.977096	-0.029883
C	2.811416	-1.435042	0.127620
C	0.550854	3.163124	0.738638
C	5.132382	-1.961786	0.130717
C	0.296086	3.943897	-0.528762
C	5.240560	-3.316949	0.787769
C	-4.037266	-1.871124	-0.890598
C	-3.363199	2.480601	0.630691
H	0.192153	-0.788702	0.808624
H	1.168030	-2.386210	-0.788943
H	1.858438	-1.099986	-1.762243
H	-0.106641	3.500521	1.537206
H	1.580285	3.275524	1.080502
H	5.885784	-1.851349	-0.646945
H	5.273808	-1.153785	0.848953
H	0.958792	3.648397	-1.340903
H	0.471588	5.000792	-0.326844
H	-0.735496	3.836365	-0.863506
H	5.109485	-4.120881	0.063686
H	4.515699	-3.448277	1.590204
H	6.236087	-3.419442	1.220252
H	-3.215581	-2.492360	-1.249158
H	-4.892446	-1.998679	-1.548480
H	-4.308564	-2.179235	0.118602
H	-4.406668	2.177921	0.712319
H	-3.313377	3.491657	0.236244
H	-2.898277	2.453468	1.615012

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	1.830251
S1	P3	2.093118
S2	P3	1.922588
P3	O7	1.595538
P3	O6	1.603137
O4	C14	1.442248
O4	C12	1.314286
O5	C13	1.321014
O5	C15	1.440542
O6	C18	1.431901
O7	C19	1.434732
O8	C12	1.206857
O9	C13	1.208528
C10	C11	1.518967
C10	C12	1.515100
C10	H20	1.093553
C11	H22	1.090340
C11	C13	1.506697
C11	H21	1.093554
C14	H24	1.090520
C14	H23	1.088047
C14	C16	1.510237
C15	C17	1.509929
C15	H25	1.088379
C15	H26	1.090289
C16	H28	1.090229
C16	H29	1.089852
C16	H27	1.089070
C17	H32	1.090239
C17	H31	1.089299
C17	H30	1.089855
C18	H35	1.089504
C18	H33	1.090718
C18	H34	1.086468
C19	H38	1.088934
C19	H36	1.089544
C19	H37	1.086418

Solvation input


CPCM Dielectric	-0.03679471Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.84955110	Eh
Nuclear Repulsion	2102.64430653	Eh
Electronic Energy	-4084.49385762	Eh
One Electron Energy	-6912.80039693	Eh
Two Electron Energy	2828.30653930	Eh
Potential Energy	-3958.04662015	Eh
Kinetic Energy	1976.19706906	Eh
Virial Ratio	2.00286028
Dispersion correction	-0.018976280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.69459	-12.35471	-0.66012
y	2.40968	-2.37304	0.03664
z	0.70566	-1.46264	-0.75698
μ [Debye]			2.55462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8495511	Eh
Final Single Point Energy	-1981.86852738
CPCM Dielectric	-0.03679471	Eh
Nuclear Repulsion	2102.64430653	Eh
Dispersion correction	-0.018976280	Eh

Report data

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