Malathion_CONF815_water

Title:	Malathion_CONF815_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382581
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_CONF815_water
S	-0.866528	0.640847	-0.462207
S	-2.711030	-0.936164	1.934188
P	-2.106150	-0.942762	0.110261
O	0.538204	2.940716	0.041173
O	2.564497	-1.841090	0.315816
O	-1.362954	-2.307328	-0.251804
O	-3.206066	-0.853450	-1.050022
O	1.959469	2.282910	1.638498
O	2.335005	0.181727	-0.616461
C	0.165283	0.828251	1.038990
C	1.039152	-0.379655	1.320347
C	1.002325	2.091797	0.929994
C	2.035170	-0.634869	0.222805
C	1.279048	4.149994	-0.225251
C	3.603864	-2.219911	-0.607658
C	2.416653	3.895011	-1.185068
C	3.051018	-2.701973	-1.927739
C	-0.765526	-2.562898	-1.530352
C	-4.227329	0.150051	-1.025521
H	-0.514151	0.971813	1.885937
H	1.594679	-0.212750	2.248161
H	0.434812	-1.266362	1.508225
H	0.545636	4.823957	-0.663109
H	1.625874	4.591611	0.708961
H	4.301090	-1.392452	-0.743267
H	4.134789	-3.022876	-0.099771
H	2.887324	4.846931	-1.432591
H	2.059671	3.449237	-2.113367
H	3.183027	3.248428	-0.758900
H	2.362277	-3.535634	-1.791425
H	3.878608	-3.054373	-2.544103
H	2.541018	-1.913052	-2.479008
H	-0.134609	-3.438648	-1.406799
H	-0.151640	-1.724954	-1.862118
H	-1.529227	-2.771993	-2.278213
H	-4.735649	0.169374	-0.061459
H	-4.941298	-0.111205	-1.801693
H	-3.812792	1.136078	-1.236177

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	1.831215
S1	P3	2.090981
S2	P3	1.921623
P3	O7	1.601265
P3	O6	1.595453
O4	C12	1.313802
O4	C14	1.442978
O5	C15	1.441039
O5	C13	1.320533
O6	C18	1.434197
O7	C19	1.431989
O8	C12	1.206079
O9	C13	1.208759
C10	C11	1.517183
C10	H20	1.095244
C10	C12	1.519562
C11	H21	1.094215
C11	C13	1.503923
C11	H22	1.089392
C14	H24	1.089984
C14	C16	1.510103
C14	H23	1.088044
C15	H25	1.090506
C15	H26	1.088386
C15	C17	1.510178
C16	H27	1.090390
C16	H28	1.089904
C16	H29	1.089503
C17	H31	1.090411
C17	H32	1.089217
C17	H30	1.089925
C18	H34	1.090447
C18	H35	1.089154
C18	H33	1.086398
C19	H37	1.086485
C19	H36	1.090036
C19	H38	1.090168

Solvation input


CPCM Dielectric	-0.03675590Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.84890726	Eh
Nuclear Repulsion	2146.66735536	Eh
Electronic Energy	-4128.51626262	Eh
One Electron Energy	-7000.38612031	Eh
Two Electron Energy	2871.86985769	Eh
Potential Energy	-3958.04720418	Eh
Kinetic Energy	1976.19829692	Eh
Virial Ratio	2.00285933
Dispersion correction	-0.020179345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.19253	-14.92063	0.27190
y	1.60075	-1.69485	-0.09410
z	-14.18424	12.14859	-2.03566
μ [Debye]			5.22565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84890726	Eh
Final Single Point Energy	-1981.86908661
CPCM Dielectric	-0.0367559	Eh
Nuclear Repulsion	2146.66735536	Eh
Dispersion correction	-0.020179345	Eh

Report data

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