Malathion_CONF497_octanol

Title:	Malathion_CONF497_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382631
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_CONF497_octanol
S	-1.523913	-1.128797	0.418872
S	-1.542619	2.120287	1.468631
P	-2.346700	0.802770	0.330770
O	0.744880	0.876982	-1.192852
O	2.936263	-0.746462	0.408550
O	-3.882457	0.432927	0.585973
O	-2.364757	1.245621	-1.198277
O	0.803418	-1.258134	-1.867950
O	3.180273	-2.485909	1.793749
C	0.272629	-0.752635	0.417469
C	1.002603	-1.976214	0.949905
C	0.656649	-0.424138	-1.011109
C	2.488689	-1.772960	1.112523
C	1.009795	1.377634	-2.515386
C	4.333451	-0.405161	0.470010
C	2.484934	1.358806	-2.840604
C	4.644151	0.454557	1.671260
C	-4.382057	0.208732	1.907390
C	-2.888762	0.424267	-2.249139
H	0.427450	0.103778	1.075985
H	0.603114	-2.255874	1.925663
H	0.856966	-2.839979	0.294520
H	0.429153	0.818795	-3.250817
H	0.632960	2.398765	-2.496623
H	4.940800	-1.310471	0.453861
H	4.520661	0.139931	-0.453640
H	3.061482	1.913568	-2.099696
H	2.639013	1.840847	-3.806851
H	2.881659	0.346592	-2.910206
H	5.691731	0.755017	1.630792
H	4.488441	-0.075184	2.610778
H	4.038702	1.361285	1.677659
H	-5.463699	0.141409	1.825183
H	-4.122552	1.033536	2.571345
H	-3.996612	-0.723532	2.322448
H	-3.966689	0.298245	-2.150597
H	-2.407660	-0.554454	-2.270407
H	-2.675945	0.942080	-3.180763

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	1.835501
S1	P3	2.101355
S2	P3	1.917583
P3	O7	1.591989
P3	O6	1.600144
O4	C14	1.438725
O4	C12	1.316711
O5	C15	1.439583
O5	C13	1.322724
O6	C18	1.430387
O7	C19	1.433009
O8	C12	1.204685
O9	C13	1.204431
C10	H20	1.091355
C10	C12	1.515327
C10	C11	1.521018
C11	C13	1.508711
C11	H22	1.093997
C11	H21	1.090828
C14	C16	1.510681
C14	H23	1.091011
C14	H24	1.088607
C15	H26	1.088716
C15	H25	1.090284
C15	C17	1.509520
C16	H27	1.090465
C16	H28	1.090751
C16	H29	1.089409
C17	H30	1.090568
C17	H32	1.090305
C17	H31	1.089755
C18	H35	1.090852
C18	H33	1.086849
C18	H34	1.090175
C19	H36	1.089733
C19	H38	1.086897
C19	H37	1.090782

Solvation input


CPCM Dielectric	-0.03190205Eh
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	-1981.85654562	Eh
Nuclear Repulsion	2140.85055074	Eh
Electronic Energy	-4122.70709637	Eh
One Electron Energy	-6988.07101577	Eh
Two Electron Energy	2865.36391940	Eh
Potential Energy	-3958.05383692	Eh
Kinetic Energy	1976.19729130	Eh
Virial Ratio	2.00286371
Dispersion correction	-0.020366031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.03828	-15.64978	-0.61150
y	2.67760	-2.19839	0.47921
z	-7.03298	6.04567	-0.98732
μ [Debye]			3.19335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85654562	Eh
Final Single Point Energy	-1981.87691166
CPCM Dielectric	-0.03190205	Eh
Nuclear Repulsion	2140.85055074	Eh
Dispersion correction	-0.020366031	Eh

Report data

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