Malathion_CONF576_octanol

Title:	Malathion_CONF576_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382628
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_CONF576_octanol
S	-1.060874	-0.875714	-0.962994
S	-2.278398	0.502739	1.942284
P	-2.466868	0.310489	0.037687
O	0.434297	1.641061	-0.080486
O	3.591827	-2.372129	0.104077
O	-3.821662	-0.381174	-0.470712
O	-2.480897	1.640041	-0.843371
O	2.287803	0.583553	-0.756454
O	2.589792	-1.304243	1.796115
C	0.431630	-0.691390	0.077057
C	1.300805	-1.921609	-0.126327
C	1.169190	0.575643	-0.307611
C	2.556391	-1.813188	0.702621
C	0.927141	2.936684	-0.467226
C	4.879883	-2.295885	0.741375
C	0.769942	3.184120	-1.948992
C	5.538154	-0.955911	0.508401
C	-4.298377	-1.586675	0.130216
C	-3.128958	2.829043	-0.379795
H	0.103719	-0.619994	1.118276
H	0.755820	-2.808158	0.209417
H	1.549362	-2.072614	-1.176771
H	0.320513	3.634911	0.106837
H	1.963874	3.051569	-0.147033
H	4.791705	-2.521111	1.805150
H	5.458644	-3.093991	0.278984
H	1.058213	4.213364	-2.166077
H	-0.264731	3.054159	-2.266758
H	1.402727	2.530849	-2.548931
H	5.011545	-0.142202	1.005895
H	5.605202	-0.727224	-0.555637
H	6.553305	-0.984932	0.906407
H	-4.414867	-1.473065	1.208570
H	-3.626721	-2.422698	-0.072673
H	-5.268587	-1.796020	-0.313994
H	-4.205562	2.682574	-0.284435
H	-2.939742	3.595137	-1.127585
H	-2.721970	3.154091	0.577687

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	2.094101
S1	C10	1.828456
S2	P3	1.923531
P3	O7	1.595045
P3	O6	1.603850
O4	C14	1.439132
O4	C12	1.314066
O5	C13	1.320151
O5	C15	1.439114
O6	C18	1.428847
O7	C19	1.431297
O8	C12	1.205329
O9	C13	1.206594
C10	H20	1.093965
C10	C12	1.515697
C10	C11	1.519957
C11	C13	1.508445
C11	H22	1.089961
C11	H21	1.093482
C14	C16	1.510486
C14	H24	1.091118
C14	H23	1.088608
C15	C17	1.511002
C15	H25	1.090926
C15	H26	1.088918
C16	H27	1.090674
C16	H29	1.089544
C16	H28	1.090144
C17	H30	1.089468
C17	H31	1.090399
C17	H32	1.090772
C18	H33	1.090562
C18	H34	1.091430
C18	H35	1.087408
C19	H36	1.090698
C19	H37	1.087149
C19	H38	1.089985

Solvation input


CPCM Dielectric	-0.02958044Eh
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	-1981.85627306	Eh
Nuclear Repulsion	2118.19888456	Eh
Electronic Energy	-4100.05515762	Eh
One Electron Energy	-6943.77218202	Eh
Two Electron Energy	2843.71702441	Eh
Potential Energy	-3958.06166359	Eh
Kinetic Energy	1976.20539054	Eh
Virial Ratio	2.00285946
Dispersion correction	-0.019451104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23365	-13.86882	-0.63518
y	6.27895	-6.11536	0.16358
z	-3.92328	2.94459	-0.97870
μ [Debye]			2.99464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85627306	Eh
Final Single Point Energy	-1981.87572416
CPCM Dielectric	-0.02958044	Eh
Nuclear Repulsion	2118.19888456	Eh
Dispersion correction	-0.019451104	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License