Malathion_CONF620_water

Title:	Malathion_CONF620_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382590
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_CONF620_water
S	-1.424237	-1.056157	0.225177
S	-1.676887	2.154614	1.380228
P	-2.341665	0.833270	0.161678
O	1.017334	1.004459	-0.970830
O	2.915304	-0.524605	1.190566
O	-3.867780	0.376357	0.317296
O	-2.305311	1.332502	-1.348678
O	1.397946	-1.133013	-1.522415
O	3.094590	-2.616592	1.966326
C	0.328084	-0.633999	0.562491
C	0.964249	-1.853085	1.211766
C	0.983307	-0.295083	-0.759404
C	2.439368	-1.718386	1.495926
C	1.602099	1.485077	-2.199378
C	4.321785	-0.259734	1.368358
C	0.616786	1.462664	-3.342541
C	5.141863	-0.784113	0.213329
C	-4.396632	-0.003691	1.592571
C	-2.794487	0.541863	-2.442014
H	0.337587	0.220369	1.240917
H	0.469757	-2.059409	2.163452
H	0.836325	-2.748146	0.598730
H	1.906791	2.504632	-1.972609
H	2.499933	0.910804	-2.429348
H	4.385861	0.824986	1.426631
H	4.659154	-0.667238	2.321588
H	1.107314	1.855001	-4.233628
H	-0.246497	2.093752	-3.136760
H	0.271055	0.455217	-3.572602
H	4.795708	-0.377353	-0.737244
H	5.125888	-1.871746	0.154554
H	6.178473	-0.475047	0.349743
H	-4.203088	0.764237	2.341537
H	-3.971970	-0.950511	1.926861
H	-5.469510	-0.117940	1.463915
H	-2.335835	-0.447607	-2.455100
H	-2.521327	1.069016	-3.351274
H	-3.877841	0.442637	-2.396862

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	1.833747
S1	P3	2.101343
S2	P3	1.916440
P3	O7	1.591141
P3	O6	1.600629
O4	C12	1.317068
O4	C14	1.443009
O5	C13	1.320936
O5	C15	1.442205
O6	C18	1.431938
O7	C19	1.435196
O8	C12	1.206747
O9	C13	1.207214
C10	H20	1.091007
C10	C11	1.520669
C10	C12	1.513799
C11	H22	1.092388
C11	C13	1.508266
C11	H21	1.092153
C14	H23	1.088005
C14	H24	1.090313
C14	C16	1.509359
C15	H25	1.088172
C15	H26	1.090195
C15	C17	1.510494
C16	H29	1.089682
C16	H28	1.088979
C16	H27	1.090221
C17	H30	1.090351
C17	H32	1.090271
C17	H31	1.089337
C18	H34	1.090209
C18	H35	1.086588
C18	H33	1.090010
C19	H38	1.088825
C19	H37	1.085938
C19	H36	1.090680

Solvation input


CPCM Dielectric	-0.03892487Eh
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	-1981.84968397	Eh
Nuclear Repulsion	2137.86937057	Eh
Electronic Energy	-4119.71905454	Eh
One Electron Energy	-6982.30789200	Eh
Two Electron Energy	2862.58883746	Eh
Potential Energy	-3958.04192215	Eh
Kinetic Energy	1976.19223819	Eh
Virial Ratio	2.00286280
Dispersion correction	-0.020442669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33456	-13.09141	-0.75685
y	-0.11740	0.68571	0.56831
z	-10.50432	9.60132	-0.90300
μ [Debye]			3.32501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84968397	Eh
Final Single Point Energy	-1981.87012664
CPCM Dielectric	-0.03892487	Eh
Nuclear Repulsion	2137.86937057	Eh
Dispersion correction	-0.020442669	Eh

Report data

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