Malathion_CONF790_water

Title:	Malathion_CONF790_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382585
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_CONF790_water
S	-1.221244	0.720152	-0.971892
S	-1.940970	-2.413924	0.136935
P	-2.486146	-0.574392	0.090807
O	0.502138	1.688479	1.629038
O	3.426458	-1.262985	-1.589486
O	-3.878667	-0.216155	-0.609968
O	-2.660519	0.031083	1.552451
O	1.629463	2.313559	-0.204640
O	2.957703	-0.456380	0.445851
C	0.395026	0.258977	-0.226304
C	1.310417	-0.308166	-1.290874
C	0.933115	1.530689	0.394024
C	2.645895	-0.675306	-0.702382
C	0.895566	2.874025	2.352346
C	4.733937	-1.708698	-1.179175
C	2.282832	2.745496	2.935544
C	4.680843	-3.031187	-0.451028
C	-4.219915	-0.746697	-1.898708
C	-3.104446	1.376789	1.790170
H	0.214728	-0.486458	0.550079
H	0.854745	-1.200839	-1.724518
H	1.460096	0.394380	-2.114159
H	0.808122	3.749361	1.708109
H	0.152899	2.964785	3.142242
H	5.288671	-1.806016	-2.110190
H	5.220460	-0.938773	-0.579468
H	2.362135	1.874470	3.585645
H	2.491215	3.629931	3.538193
H	3.053045	2.679965	2.168278
H	4.188470	-3.796196	-1.051294
H	4.170074	-2.957824	0.508205
H	5.700156	-3.366693	-0.258023
H	-5.258435	-0.483539	-2.078044
H	-4.112518	-1.830916	-1.917038
H	-3.599847	-0.307294	-2.680569
H	-2.571198	2.092293	1.163767
H	-2.891659	1.591085	2.833663
H	-4.174983	1.463901	1.613754

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	1.838726
S1	P3	2.098845
S2	P3	1.919172
P3	O7	1.591669
P3	O6	1.599542
O4	C14	1.443426
O4	C12	1.317535
O5	C13	1.319696
O5	C15	1.441012
O6	C18	1.434843
O7	C19	1.436839
O8	C12	1.206725
O9	C13	1.209790
C10	H20	1.091307
C10	C12	1.513803
C10	C11	1.514233
C11	H22	1.092599
C11	C13	1.504864
C11	H21	1.092039
C14	C16	1.510347
C14	H24	1.087992
C14	H23	1.090367
C15	H25	1.088113
C15	H26	1.090476
C15	C17	1.510627
C16	H29	1.089137
C16	H27	1.089774
C16	H28	1.090337
C17	H31	1.089218
C17	H32	1.090328
C17	H30	1.089949
C18	H34	1.089679
C18	H33	1.086249
C18	H35	1.090351
C19	H37	1.086314
C19	H36	1.090266
C19	H38	1.088467

Solvation input


CPCM Dielectric	-0.03727908Eh
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	-1981.85022409	Eh
Nuclear Repulsion	2088.24268347	Eh
Electronic Energy	-4070.09290756	Eh
One Electron Energy	-6883.71549183	Eh
Two Electron Energy	2813.62258427	Eh
Potential Energy	-3958.02780066	Eh
Kinetic Energy	1976.17757657	Eh
Virial Ratio	2.00287052
Dispersion correction	-0.018393786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20865	-15.85605	-0.64740
y	4.03830	-3.15833	0.87997
z	4.70651	-5.17269	-0.46619
μ [Debye]			3.01909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85022409	Eh
Final Single Point Energy	-1981.86861788
CPCM Dielectric	-0.03727908	Eh
Nuclear Repulsion	2088.24268347	Eh
Dispersion correction	-0.018393786	Eh

Report data

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