Malathion_CONF619_gas

Title:	Malathion_CONF619_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382674
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_CONF619_gas
S	-0.084287	-0.283995	-1.108378
S	-2.069634	0.420815	1.609282
P	-1.974213	-0.096030	-0.240186
O	-0.107112	2.491198	-0.339861
O	3.476630	-2.210943	0.120236
O	-2.631868	-1.518585	-0.596372
O	-2.720561	0.838949	-1.300301
O	2.016875	2.627016	0.353814
O	1.481749	-2.138130	1.124720
C	0.983785	0.473362	0.157418
C	2.361676	-0.158261	0.070765
C	1.045713	1.986393	0.055583
C	2.355913	-1.605979	0.498396
C	-0.298023	3.906862	-0.283090
C	3.642671	-3.582120	0.492911
C	-0.689366	4.351890	1.109192
C	4.976337	-4.045164	-0.042254
C	-2.294212	-2.649533	0.201263
C	-4.046126	1.289179	-1.039892
H	0.535233	0.240711	1.130845
H	2.789080	-0.063210	-0.929562
H	3.041087	0.387088	0.732166
H	0.597830	4.424282	-0.629663
H	-1.100442	4.101694	-0.993112
H	3.598889	-3.679403	1.580125
H	2.825254	-4.178021	0.080457
H	0.125190	4.213440	1.818652
H	-1.556581	3.796977	1.465829
H	-0.942369	5.412507	1.097070
H	5.798479	-3.464560	0.375151
H	5.020048	-3.969801	-1.128340
H	5.134329	-5.089296	0.226836
H	-1.213451	-2.800214	0.242466
H	-2.760504	-3.512386	-0.267865
H	-2.672546	-2.536069	1.217612
H	-4.111197	1.782968	-0.069220
H	-4.759523	0.464506	-1.069979
H	-4.293050	2.000507	-1.824149

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	2.088279
S1	C10	1.821155
S2	P3	1.922698
P3	O7	1.598457
P3	O6	1.607184
O4	C14	1.429606
O4	C12	1.319170
O5	C13	1.328530
O5	C15	1.430588
O6	C18	1.424527
O7	C19	1.423953
O8	C12	1.201039
O9	C13	1.199845
C10	H20	1.096761
C10	C11	1.518236
C10	C12	1.517718
C11	C13	1.509566
C11	H21	1.091954
C11	H22	1.093826
C14	C16	1.513158
C14	H24	1.089021
C14	H23	1.091049
C15	H25	1.092435
C15	C17	1.509793
C15	H26	1.092422
C16	H27	1.089038
C16	H29	1.090443
C16	H28	1.089578
C17	H32	1.089763
C17	H31	1.089575
C17	H30	1.089608
C18	H35	1.090402
C18	H33	1.091992
C18	H34	1.087210
C19	H38	1.087207
C19	H36	1.090993
C19	H37	1.090837

Total SCF energy

	Value	Units
Total Energy	-1981.83397442	Eh
Nuclear Repulsion	2117.49823611	Eh
Electronic Energy	-4099.33221053	Eh
One Electron Energy	-6941.59225902	Eh
Two Electron Energy	2842.26004849	Eh
Potential Energy	-3958.11775575	Eh
Kinetic Energy	1976.28378133	Eh
Virial Ratio	2.00280840
Dispersion correction	-0.018617110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69959	-7.76438	-0.06480
y	-2.23021	1.85487	-0.37535
z	2.22771	-2.80673	-0.57902
μ [Debye]			1.76165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83397442	Eh
Final Single Point Energy	-1981.85259153
Nuclear Repulsion	2117.49823611	Eh
Dispersion correction	-0.018617110	Eh

Report data

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