Malathion_CONF486_gas

Title:	Malathion_CONF486_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382687
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_CONF486_gas
S	-0.044973	-0.279777	-1.093073
S	-2.193791	0.616714	1.403972
P	-1.987283	-0.285387	-0.278823
O	-0.028429	2.560632	-0.564392
O	3.508870	-2.078003	0.377559
O	-2.414981	-1.821352	-0.346938
O	-2.902783	0.189691	-1.498763
O	1.895006	2.698736	0.564779
O	1.517007	-1.969391	1.392074
C	0.949293	0.538999	0.193961
C	2.347477	-0.060475	0.186979
C	1.008017	2.052865	0.075583
C	2.376098	-1.472766	0.715766
C	-0.188470	3.983131	-0.574187
C	3.732329	-3.406029	0.863463
C	-0.837311	4.476028	0.700698
C	3.051638	-4.452480	0.007566
C	-1.915708	-2.729713	0.629671
C	-2.944360	1.554737	-1.883506
H	0.467166	0.329342	1.155785
H	2.799751	-0.020679	-0.805991
H	2.992190	0.544769	0.830947
H	0.771627	4.471542	-0.747392
H	-0.827113	4.179441	-1.434980
H	4.814217	-3.530424	0.832956
H	3.411757	-3.485711	1.903469
H	-1.767630	3.944580	0.899314
H	-1.063910	5.538481	0.606893
H	-0.180319	4.350461	1.559623
H	3.324956	-5.445495	0.365813
H	3.363286	-4.377168	-1.033813
H	1.967251	-4.369747	0.054307
H	-0.827705	-2.794247	0.593162
H	-2.344626	-3.700243	0.394365
H	-2.218986	-2.432102	1.634043
H	-3.762900	1.653756	-2.592039
H	-2.012193	1.852196	-2.365352
H	-3.131301	2.204108	-1.026324

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	2.106087
S1	C10	1.820828
S2	P3	1.920477
P3	O7	1.597527
P3	O6	1.595855
O4	C12	1.319703
O4	C14	1.431507
O5	C13	1.328107
O5	C15	1.431674
O6	C18	1.424134
O7	C19	1.418840
O8	C12	1.201337
O9	C13	1.200861
C10	H20	1.096133
C10	C11	1.521294
C10	C12	1.519622
C11	C13	1.508311
C11	H21	1.091845
C11	H22	1.093924
C14	C16	1.513035
C14	H24	1.089664
C14	H23	1.091023
C15	H25	1.089443
C15	H26	1.091205
C15	C17	1.513592
C16	H29	1.088649
C16	H28	1.090391
C16	H27	1.089669
C17	H30	1.090469
C17	H32	1.088542
C17	H31	1.089618
C18	H34	1.086862
C18	H33	1.090527
C18	H35	1.090556
C19	H37	1.090685
C19	H38	1.091508
C19	H36	1.087121

Total SCF energy

	Value	Units
Total Energy	-1981.83483331	Eh
Nuclear Repulsion	2135.80243008	Eh
Electronic Energy	-4117.63726339	Eh
One Electron Energy	-6977.83256357	Eh
Two Electron Energy	2860.19530018	Eh
Potential Energy	-3958.10200729	Eh
Kinetic Energy	1976.26717398	Eh
Virial Ratio	2.00281726
Dispersion correction	-0.020219355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.86150	-7.28676	0.57474
y	-0.77931	0.64473	-0.13458
z	0.39901	-1.16236	-0.76336
μ [Debye]			2.45273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83483331	Eh
Final Single Point Energy	-1981.85505266
Nuclear Repulsion	2135.80243008	Eh
Dispersion correction	-0.020219355	Eh

Report data

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