Malathion_CONF594_gas

Title:	Malathion_CONF594_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382677
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_CONF594_gas
S	-0.611524	-0.855871	-0.110347
S	-2.723770	1.443771	1.345751
P	-2.383411	0.243771	-0.120677
O	0.411800	1.921921	-0.708486
O	3.422912	-1.777703	1.639459
O	-3.449416	-0.948154	-0.312111
O	-2.411775	0.878121	-1.589328
O	2.440560	1.214351	-0.067324
O	2.055935	-1.897658	-0.130342
C	0.473320	0.225428	0.892900
C	1.400803	-0.595286	1.767180
C	1.242576	1.163404	-0.014367
C	2.321110	-1.481640	0.964509
C	0.942501	2.755957	-1.740965
C	4.412391	-2.577478	0.983742
C	1.171655	1.971502	-3.014650
C	5.271417	-1.751238	0.051343
C	-3.845400	-1.724828	0.809039
C	-3.377952	1.869727	-1.920256
H	-0.189637	0.818577	1.533403
H	1.984367	0.069403	2.405436
H	0.805194	-1.225361	2.433677
H	0.185573	3.525074	-1.888817
H	1.859218	3.241580	-1.402794
H	5.010393	-2.993566	1.793591
H	3.939712	-3.404293	0.451535
H	0.259602	1.464788	-3.328684
H	1.956062	1.226121	-2.891666
H	1.477825	2.649125	-3.812377
H	5.749055	-0.927357	0.579658
H	4.690097	-1.341880	-0.772648
H	6.056430	-2.379689	-0.370945
H	-4.294298	-1.100830	1.583373
H	-2.997439	-2.265195	1.236521
H	-4.578810	-2.443925	0.451696
H	-3.342730	2.704234	-1.219155
H	-4.386972	1.454962	-1.930715
H	-3.130130	2.223570	-2.918026

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	2.085402
S1	C10	1.831010
S2	P3	1.925164
P3	O6	1.610496
P3	O7	1.600044
O4	C14	1.429431
O4	C12	1.321869
O5	C15	1.431319
O5	C13	1.325586
O6	C18	1.420212
O7	C19	1.423479
O8	C12	1.200236
O9	C13	1.200869
C10	H20	1.096167
C10	C11	1.515969
C10	C12	1.514822
C11	H21	1.090747
C11	C13	1.508930
C11	H22	1.093601
C14	H24	1.091128
C14	C16	1.513326
C14	H23	1.089193
C15	H26	1.091005
C15	H25	1.089308
C15	C17	1.513263
C16	H29	1.090542
C16	H28	1.089042
C16	H27	1.089595
C17	H30	1.089052
C17	H32	1.090653
C17	H31	1.088333
C18	H33	1.091089
C18	H34	1.092600
C18	H35	1.087513
C19	H38	1.087274
C19	H37	1.090991
C19	H36	1.090498

Total SCF energy

	Value	Units
Total Energy	-1981.83418186	Eh
Nuclear Repulsion	2132.16124112	Eh
Electronic Energy	-4113.99542298	Eh
One Electron Energy	-6971.06799896	Eh
Two Electron Energy	2857.07257598	Eh
Potential Energy	-3958.11883038	Eh
Kinetic Energy	1976.28464852	Eh
Virial Ratio	2.00280806
Dispersion correction	-0.018803192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.13776	-13.17602	-0.03826
y	0.13836	-0.18143	-0.04308
z	-7.22470	7.09993	-0.12477
μ [Debye]			0.34932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83418186	Eh
Final Single Point Energy	-1981.85298505
Nuclear Repulsion	2132.16124112	Eh
Dispersion correction	-0.018803192	Eh

Report data

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