Malathion_CONF895_octanol

Title:	Malathion_CONF895_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382605
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_CONF895_octanol
S	-0.872183	0.641784	-0.516788
S	-2.453768	-0.606454	2.225962
P	-2.145309	-0.777802	0.338187
O	0.727347	2.873343	-0.278011
O	2.416773	-2.146251	-0.119694
O	-1.590503	-2.224762	-0.043514
O	-3.398291	-0.637972	-0.649578
O	2.430376	2.056929	0.920196
O	2.123053	-0.212981	-1.209116
C	0.411732	0.787628	0.780810
C	1.210384	-0.483325	0.993249
C	1.317800	1.967527	0.469679
C	1.956298	-0.912648	-0.241294
C	1.448289	4.070578	-0.627147
C	3.220031	-2.695978	-1.179014
C	1.396027	5.106021	0.470184
C	4.648244	-2.203630	-1.133987
C	-1.254677	-2.607842	-1.381899
C	-4.345363	0.422193	-0.498701
H	-0.105082	1.033408	1.715808
H	1.939348	-0.319951	1.792660
H	0.572502	-1.290445	1.353888
H	2.475137	3.820217	-0.896837
H	0.945997	4.432523	-1.522604
H	3.181866	-3.771464	-1.013362
H	2.757150	-2.491164	-2.145714
H	1.916465	4.782929	1.371146
H	0.367987	5.358198	0.731538
H	1.881208	6.016580	0.116296
H	4.730453	-1.141785	-1.362919
H	5.233043	-2.748065	-1.876502
H	5.100949	-2.385682	-0.158736
H	-0.631226	-1.859871	-1.874084
H	-2.153561	-2.776935	-1.974345
H	-0.695468	-3.537063	-1.307462
H	-5.081557	0.297292	-1.288750
H	-3.873281	1.400176	-0.605158
H	-4.843629	0.366049	0.469203

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	1.831248
S1	P3	2.089750
S2	P3	1.920469
P3	O7	1.601623
P3	O6	1.595995
O4	C12	1.314602
O4	C14	1.440495
O5	C13	1.322346
O5	C15	1.438604
O6	C18	1.432063
O7	C19	1.429566
O8	C12	1.203654
O9	C13	1.205828
C10	C11	1.516013
C10	H20	1.096233
C10	C12	1.519843
C11	H21	1.094138
C11	C13	1.504926
C11	H22	1.090136
C14	H23	1.090793
C14	C16	1.509639
C14	H24	1.088644
C15	C17	1.511366
C15	H26	1.091200
C15	H25	1.088838
C16	H27	1.089485
C16	H29	1.090759
C16	H28	1.090305
C17	H32	1.090504
C17	H30	1.089350
C17	H31	1.090746
C18	H35	1.087064
C18	H34	1.089760
C18	H33	1.091054
C19	H36	1.087088
C19	H37	1.091167
C19	H38	1.090073

Solvation input


CPCM Dielectric	-0.03024429Eh
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	-1981.85617242	Eh
Nuclear Repulsion	2123.17122821	Eh
Electronic Energy	-4105.02740063	Eh
One Electron Energy	-6953.33776604	Eh
Two Electron Energy	2848.31036541	Eh
Potential Energy	-3958.05538685	Eh
Kinetic Energy	1976.19921443	Eh
Virial Ratio	2.00286254
Dispersion correction	-0.018959809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.70246	-14.75529	-0.05283
y	4.57611	-4.56493	0.01118
z	-8.65516	7.03107	-1.62410
μ [Debye]			4.13041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85617242	Eh
Final Single Point Energy	-1981.87513223
CPCM Dielectric	-0.03024429	Eh
Nuclear Repulsion	2123.17122821	Eh
Dispersion correction	-0.018959809	Eh

Report data

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