Malathion_CONF870_gas

Title:	Malathion_CONF870_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382642
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_CONF870_gas
S	-0.560167	0.365489	-0.630592
S	-2.990629	-0.069049	1.716833
P	-2.272378	-0.651664	0.042762
O	1.414650	2.263464	-0.338925
O	2.503859	-0.636984	-0.017276
O	-1.945910	-2.209933	0.019517
O	-3.185676	-0.489865	-1.270035
O	2.063419	1.987912	1.782214
O	1.608260	-2.627637	0.481590
C	0.270287	0.648875	0.973741
C	0.799249	-0.646260	1.581589
C	1.362137	1.698602	0.854405
C	1.661351	-1.438920	0.631639
C	2.416920	3.263542	-0.549343
C	3.375146	-1.207018	-0.995424
C	2.329484	3.704344	-1.990346
C	4.619429	-1.802502	-0.374037
C	-1.435263	-2.885740	-1.125962
C	-3.882726	0.728596	-1.501362
H	-0.485233	1.057403	1.653692
H	1.382651	-0.402465	2.474576
H	-0.027714	-1.274066	1.909347
H	2.249565	4.101005	0.131510
H	3.400691	2.847684	-0.321005
H	2.838630	-1.950818	-1.587074
H	3.631106	-0.375749	-1.651879
H	3.080023	4.470222	-2.183860
H	1.352422	4.127788	-2.220659
H	2.512453	2.875324	-2.673329
H	5.297723	-2.131398	-1.162142
H	4.385280	-2.666743	0.244678
H	5.147050	-1.068769	0.234929
H	-2.229039	-3.065884	-1.850193
H	-1.035389	-3.832769	-0.775520
H	-0.629178	-2.323809	-1.600059
H	-3.190638	1.562272	-1.635616
H	-4.556704	0.956274	-0.674804
H	-4.459009	0.593075	-2.413025

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	1.828619
S1	P3	2.102302
S2	P3	1.912548
P3	O6	1.592270
P3	O7	1.607398
O4	C14	1.431425
O4	C12	1.321311
O5	C13	1.331920
O5	C15	1.428584
O6	C18	1.424639
O7	C19	1.422687
O8	C12	1.198468
O9	C13	1.199325
C10	C12	1.519310
C10	H20	1.095463
C10	C11	1.525338
C11	H21	1.094175
C11	H22	1.088776
C11	C13	1.507957
C14	C16	1.509451
C14	H23	1.092205
C14	H24	1.092191
C15	H26	1.089705
C15	C17	1.512932
C15	H25	1.091392
C16	H29	1.089595
C16	H27	1.089645
C16	H28	1.089495
C17	H30	1.090580
C17	H31	1.088369
C17	H32	1.089765
C18	H34	1.086081
C18	H35	1.091012
C18	H33	1.089515
C19	H37	1.090542
C19	H36	1.091799
C19	H38	1.087013

Total SCF energy

	Value	Units
Total Energy	-1981.83353181	Eh
Nuclear Repulsion	2152.60894366	Eh
Electronic Energy	-4134.44247547	Eh
One Electron Energy	-7011.11622863	Eh
Two Electron Energy	2876.67375316	Eh
Potential Energy	-3958.10937432	Eh
Kinetic Energy	1976.27584251	Eh
Virial Ratio	2.00281220
Dispersion correction	-0.019820124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.05154	-18.28551	0.76603
y	4.33261	-3.61435	0.71826
z	-13.41598	11.42579	-1.99019
μ [Debye]			5.71965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83353181	Eh
Final Single Point Energy	-1981.85335193
Nuclear Repulsion	2152.60894366	Eh
Dispersion correction	-0.019820124	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License