Malathion_CONF930_octanol

Title:	Malathion_CONF930_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382601
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_CONF930_octanol
S	-1.495831	0.888651	-0.215397
S	-1.611901	-1.944770	1.678726
P	-2.400174	-0.956134	0.236752
O	0.919087	2.423909	1.394942
O	2.923004	-1.434858	-1.375984
O	-2.436570	-1.801411	-1.113915
O	-3.923733	-0.490298	0.378408
O	1.424045	2.382490	-0.785898
O	2.910624	-0.105877	0.418783
C	0.255903	0.524261	0.182816
C	0.889334	-0.405297	-0.834447
C	0.946386	1.878738	0.197952
C	2.345529	-0.618328	-0.517653
C	1.572982	3.692628	1.587879
C	4.318231	-1.739550	-1.185350
C	3.061978	3.528384	1.782619
C	4.752961	-2.635383	-2.315868
C	-3.037504	-1.314628	-2.320799
C	-4.385744	0.175198	1.559708
H	0.274510	0.087122	1.182557
H	0.391973	-1.377802	-0.821335
H	0.784380	-0.019340	-1.850516
H	1.346902	4.363277	0.758088
H	1.110301	4.101713	2.483950
H	4.896609	-0.813858	-1.176329
H	4.451922	-2.233101	-0.220476
H	3.282687	2.864081	2.617760
H	3.497558	4.502027	2.008646
H	3.558232	3.144241	0.892440
H	4.188709	-3.568374	-2.334383
H	5.805335	-2.887006	-2.183505
H	4.648036	-2.144541	-3.283939
H	-4.123809	-1.361420	-2.257923
H	-2.696064	-1.966285	-3.120897
H	-2.726136	-0.293086	-2.544582
H	-5.470211	0.210972	1.494223
H	-3.995345	1.192042	1.614889
H	-4.098655	-0.371999	2.458263

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	1.833010
S1	P3	2.103689
S2	P3	1.917828
P3	O7	1.599469
P3	O6	1.593775
O4	C12	1.315577
O4	C14	1.440296
O5	C13	1.317927
O5	C15	1.440776
O6	C18	1.433404
O7	C19	1.432414
O8	C12	1.204112
O9	C13	1.207829
C10	C12	1.520396
C10	H20	1.091292
C10	C11	1.516620
C11	H21	1.092385
C11	H22	1.091959
C11	C13	1.505405
C14	C16	1.510632
C14	H23	1.090612
C14	H24	1.088286
C15	H26	1.091993
C15	H25	1.091562
C15	C17	1.506512
C16	H27	1.089712
C16	H28	1.090321
C16	H29	1.089152
C17	H31	1.090103
C17	H32	1.090457
C17	H30	1.090502
C18	H34	1.086920
C18	H33	1.089129
C18	H35	1.091136
C19	H38	1.090525
C19	H37	1.090609
C19	H36	1.087031

Solvation input


CPCM Dielectric	-0.02974555Eh
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	-1981.85847519	Eh
Nuclear Repulsion	2073.03005481	Eh
Electronic Energy	-4054.88853000	Eh
One Electron Energy	-6853.12048023	Eh
Two Electron Energy	2798.23195023	Eh
Potential Energy	-3958.04628458	Eh
Kinetic Energy	1976.18780939	Eh
Virial Ratio	2.00286950
Dispersion correction	-0.017477200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.49977	-17.19607	-0.69629
y	4.49439	-3.98162	0.51277
z	-4.81269	4.01726	-0.79543
μ [Debye]			2.98644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85847519	Eh
Final Single Point Energy	-1981.87595239
CPCM Dielectric	-0.02974555	Eh
Nuclear Repulsion	2073.03005481	Eh
Dispersion correction	-0.017477200	Eh

Report data

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