Malathion_CONF816_water

Title:	Malathion_CONF816_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382580
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_CONF816_water
S	-1.004741	0.722352	-0.358131
S	-2.560457	-1.159012	2.026805
P	-2.180053	-0.928910	0.157658
O	0.593009	2.879624	0.131788
O	2.264767	-1.999810	-0.248815
O	-1.489246	-2.224888	-0.465642
O	-3.419629	-0.708808	-0.830745
O	2.073706	2.076033	1.603314
O	2.163966	0.139371	-0.905078
C	0.195667	0.725005	1.025515
C	1.039150	-0.534979	1.099552
C	1.072312	1.962505	0.940659
C	1.871829	-0.744313	-0.133616
C	1.361129	4.079694	-0.095447
C	3.185685	-2.348541	-1.300530
C	2.458254	3.847494	-1.106779
C	4.608844	-1.992923	-0.940722
C	-1.042558	-2.308910	-1.826009
C	-4.427922	0.268279	-0.547822
H	-0.378963	0.810397	1.953560
H	1.720092	-0.457535	1.952728
H	0.423301	-1.408372	1.308769
H	0.633862	4.796827	-0.469830
H	1.751769	4.458067	0.849197
H	3.074385	-3.425422	-1.409569
H	2.878019	-1.883640	-2.237715
H	3.220738	3.159719	-0.743214
H	2.945937	4.799171	-1.318910
H	2.057952	3.462962	-2.044622
H	5.272995	-2.361196	-1.722940
H	4.909573	-2.460778	-0.003313
H	4.759959	-0.917349	-0.857607
H	-1.888398	-2.385040	-2.507838
H	-0.441376	-3.210973	-1.898931
H	-0.429267	-1.450411	-2.101520
H	-4.028839	1.279501	-0.630295
H	-4.844551	0.123367	0.448696
H	-5.210924	0.131444	-1.288458

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	1.831792
S1	P3	2.091426
S2	P3	1.921292
P3	O7	1.600604
P3	O6	1.595392
O4	C12	1.313435
O4	C14	1.442849
O5	C13	1.320585
O5	C15	1.440766
O6	C18	1.434290
O7	C19	1.432271
O8	C12	1.206147
O9	C13	1.208882
C10	C12	1.518918
C10	C11	1.518060
C10	H20	1.094879
C11	H22	1.088971
C11	H21	1.094344
C11	C13	1.502624
C14	H24	1.090008
C14	C16	1.510097
C14	H23	1.087823
C15	C17	1.510400
C15	H26	1.090462
C15	H25	1.088095
C16	H27	1.089310
C16	H28	1.090194
C16	H29	1.089796
C17	H32	1.089313
C17	H31	1.089983
C17	H30	1.090223
C18	H34	1.086487
C18	H33	1.089097
C18	H35	1.090437
C19	H36	1.090247
C19	H38	1.086443
C19	H37	1.089783

Solvation input


CPCM Dielectric	-0.03646106Eh
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	-1981.84883813	Eh
Nuclear Repulsion	2141.87888732	Eh
Electronic Energy	-4123.72772546	Eh
One Electron Energy	-6990.88792636	Eh
Two Electron Energy	2867.16020090	Eh
Potential Energy	-3958.05191139	Eh
Kinetic Energy	1976.20307326	Eh
Virial Ratio	2.00285687
Dispersion correction	-0.019824196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.81775	-17.71099	0.10677
y	3.80020	-3.63483	0.16537
z	-12.10739	10.10745	-1.99994
μ [Debye]			5.10799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84883813	Eh
Final Single Point Energy	-1981.86866233
CPCM Dielectric	-0.03646106	Eh
Nuclear Repulsion	2141.87888732	Eh
Dispersion correction	-0.019824196	Eh

Report data

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