Malathion_CONF886_octanol

Title:	Malathion_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382608
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_CONF886_octanol
S	-0.841318	0.613711	-0.553395
S	-2.672205	-0.645662	2.040290
P	-2.173276	-0.814047	0.193840
O	0.846272	2.747974	-0.361800
O	2.237329	-2.176212	-0.016149
O	-1.575793	-2.260596	-0.118784
O	-3.324365	-0.689922	-0.913547
O	2.229473	2.141486	1.287394
O	2.309116	-0.119355	-0.894536
C	0.315776	0.787470	0.854918
C	1.102308	-0.480616	1.138112
C	1.250500	1.961884	0.610077
C	1.940087	-0.890224	-0.042453
C	1.651513	3.887883	-0.720013
C	3.111128	-2.704991	-1.030793
C	1.408896	5.070817	0.185910
C	4.565282	-2.419462	-0.737405
C	-1.119603	-2.654940	-1.417755
C	-4.294846	0.358519	-0.854461
H	-0.278964	1.036194	1.740366
H	1.774458	-0.303964	1.983823
H	0.445047	-1.289114	1.455593
H	2.704562	3.603791	-0.740429
H	1.347899	4.116737	-1.740116
H	2.920928	-3.776958	-1.016910
H	2.818217	-2.327005	-2.011514
H	1.962876	5.927114	-0.201048
H	1.747375	4.891252	1.205540
H	0.353477	5.343555	0.210199
H	4.799492	-1.356557	-0.785143
H	5.181338	-2.926533	-1.481200
H	4.854297	-2.796553	0.243964
H	-0.451248	-1.912033	-1.855759
H	-1.960403	-2.825344	-2.089600
H	-0.574367	-3.586199	-1.286322
H	-4.834880	0.339474	0.092503
H	-4.993183	0.183764	-1.668959
H	-3.830970	1.337309	-0.985834

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	1.830957
S1	P3	2.090685
S2	P3	1.920068
P3	O7	1.602098
P3	O6	1.596002
O4	C12	1.313729
O4	C14	1.440875
O5	C13	1.320155
O5	C15	1.439665
O6	C18	1.432111
O7	C19	1.429879
O8	C12	1.203912
O9	C13	1.206842
C10	C12	1.520824
C10	C11	1.518840
C10	H20	1.095261
C11	H22	1.089245
C11	H21	1.094632
C11	C13	1.504455
C14	H24	1.088653
C14	H23	1.090888
C14	C16	1.509600
C15	H26	1.091093
C15	H25	1.088798
C15	C17	1.510684
C16	H27	1.090814
C16	H28	1.089246
C16	H29	1.090360
C17	H30	1.089450
C17	H32	1.090327
C17	H31	1.090815
C18	H35	1.087106
C18	H34	1.089660
C18	H33	1.091081
C19	H38	1.091086
C19	H37	1.087024
C19	H36	1.090294

Solvation input


CPCM Dielectric	-0.03043816Eh
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	-1981.85635789	Eh
Nuclear Repulsion	2129.02053286	Eh
Electronic Energy	-4110.87689075	Eh
One Electron Energy	-6964.96183094	Eh
Two Electron Energy	2854.08494019	Eh
Potential Energy	-3958.06041840	Eh
Kinetic Energy	1976.20406052	Eh
Virial Ratio	2.00286018
Dispersion correction	-0.019245730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.36061	-15.22535	0.13526
y	3.82572	-4.02101	-0.19529
z	-8.82593	6.91452	-1.91141
μ [Debye]			4.89579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85635789	Eh
Final Single Point Energy	-1981.87560362
CPCM Dielectric	-0.03043816	Eh
Nuclear Repulsion	2129.02053286	Eh
Dispersion correction	-0.019245730	Eh

Report data

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