Malathion_CONF635_octanol

Title:	Malathion_CONF635_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382623
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_CONF635_octanol
S	-0.895174	-0.416933	-1.300209
S	-2.376352	-0.497886	1.796925
P	-2.478216	0.095764	-0.029640
O	0.248838	1.775009	0.547787
O	3.873190	-1.800099	-0.549904
O	-3.702098	-0.474797	-0.894830
O	-2.655175	1.659974	-0.285841
O	2.187526	1.292731	-0.461168
O	2.785074	-1.230371	1.321251
C	0.544596	-0.432224	-0.169538
C	1.575297	-1.389364	-0.743658
C	1.101370	0.971918	-0.049967
C	2.799867	-1.448469	0.134763
C	0.577698	3.169783	0.683522
C	5.122582	-1.947889	0.147759
C	0.354727	3.939882	-0.596728
C	5.247321	-3.297492	0.814138
C	-4.045121	-1.862158	-0.845133
C	-3.397743	2.478071	0.626504
H	0.194820	-0.777575	0.807525
H	1.151718	-2.397071	-0.783137
H	1.854836	-1.121432	-1.763231
H	-0.088080	3.526546	1.467434
H	1.602777	3.275619	1.042135
H	5.879378	-1.832005	-0.626690
H	5.251339	-1.134400	0.863060
H	0.532490	4.998627	-0.403700
H	-0.670368	3.834520	-0.952644
H	1.032188	3.631387	-1.392113
H	5.124541	-4.108690	0.095866
H	4.524877	-3.431702	1.618714
H	6.244661	-3.387085	1.246795
H	-4.899279	-1.995456	-1.504414
H	-4.320131	-2.163434	0.165814
H	-3.224320	-2.489945	-1.196624
H	-2.943949	2.475016	1.617074
H	-4.435031	2.150582	0.702952
H	-3.373446	3.487121	0.222995

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	1.830734
S1	P3	2.093615
S2	P3	1.923314
P3	O7	1.594900
P3	O6	1.603740
O4	C14	1.439433
O4	C12	1.314943
O5	C13	1.320771
O5	C15	1.438595
O6	C18	1.430002
O7	C19	1.432851
O8	C12	1.204883
O9	C13	1.206457
C10	C11	1.519235
C10	C12	1.515226
C10	H20	1.093738
C11	H22	1.090623
C11	C13	1.508207
C11	H21	1.093824
C14	H24	1.091142
C14	H23	1.088604
C14	C16	1.510566
C15	C17	1.510314
C15	H25	1.089009
C15	H26	1.090870
C16	H27	1.090780
C16	H28	1.090228
C16	H29	1.089385
C17	H32	1.090828
C17	H31	1.089624
C17	H30	1.090427
C18	H34	1.090143
C18	H35	1.091502
C18	H33	1.087201
C19	H36	1.089572
C19	H37	1.090440
C19	H38	1.087010

Solvation input


CPCM Dielectric	-0.03004138Eh
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	-1981.85718650	Eh
Nuclear Repulsion	2102.47130523	Eh
Electronic Energy	-4084.32849173	Eh
One Electron Energy	-6912.26950656	Eh
Two Electron Energy	2827.94101483	Eh
Potential Energy	-3958.05224055	Eh
Kinetic Energy	1976.19505405	Eh
Virial Ratio	2.00286517
Dispersion correction	-0.018893886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70095	-12.31546	-0.61450
y	2.44819	-2.34967	0.09852
z	0.58921	-1.33304	-0.74383
μ [Debye]			2.46516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8571865	Eh
Final Single Point Energy	-1981.87608038
CPCM Dielectric	-0.03004138	Eh
Nuclear Repulsion	2102.47130523	Eh
Dispersion correction	-0.018893886	Eh

Report data

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