Malathion_CONF589_gas

Title:	Malathion_CONF589_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382678
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_CONF589_gas
S	0.214162	-0.177849	-1.016416
S	-2.144002	0.146239	1.476378
P	-1.776106	-0.203852	-0.375599
O	-0.127251	2.534654	0.057306
O	3.665905	-2.018856	0.472699
O	-2.260503	-1.639004	-0.915940
O	-2.463483	0.751875	-1.458571
O	2.038170	2.760071	0.565470
O	1.611405	-2.050083	1.362450
C	1.078167	0.561426	0.410381
C	2.487376	-0.000640	0.457452
C	1.076218	2.076666	0.343280
C	2.504902	-1.467792	0.811904
C	-0.343607	3.946782	0.070887
C	3.869848	-3.400865	0.782906
C	-1.817280	4.175208	-0.165258
C	3.241843	-4.318182	-0.244963
C	-1.923652	-2.801955	-0.165629
C	-3.849240	1.062128	-1.345487
H	0.524466	0.263846	1.308675
H	3.022997	0.170917	-0.477935
H	3.058100	0.535274	1.221817
H	-0.028596	4.359570	1.031835
H	0.263039	4.419738	-0.704718
H	4.952610	-3.521637	0.793371
H	3.494644	-3.622560	1.783449
H	-2.032462	5.243171	-0.140554
H	-2.416177	3.688759	0.604327
H	-2.125826	3.789844	-1.136368
H	3.603161	-4.095479	-1.248827
H	2.155677	-4.244780	-0.240550
H	3.506340	-5.351396	-0.017831
H	-2.407848	-2.790192	0.811343
H	-0.844300	-2.883524	-0.020911
H	-2.276070	-3.656345	-0.738045
H	-4.468690	0.187684	-1.549556
H	-4.059654	1.828055	-2.087849
H	-4.087995	1.446564	-0.352701

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	1.824495
S1	P3	2.091050
S2	P3	1.920346
P3	O6	1.608188
P3	O7	1.599603
O4	C14	1.428671
O4	C12	1.319042
O5	C13	1.329157
O5	C15	1.431003
O6	C18	1.424391
O7	C19	1.424559
O8	C12	1.200734
O9	C13	1.200209
C10	C11	1.517895
C10	C12	1.516726
C10	H20	1.096390
C11	C13	1.509463
C11	H22	1.094159
C11	H21	1.091453
C14	H23	1.092267
C14	C16	1.509853
C14	H24	1.092369
C15	H25	1.089527
C15	H26	1.091335
C15	C17	1.514059
C16	H27	1.089706
C16	H29	1.089385
C16	H28	1.089757
C17	H32	1.090449
C17	H31	1.088652
C17	H30	1.089904
C18	H34	1.092061
C18	H33	1.090440
C18	H35	1.087125
C19	H37	1.087207
C19	H38	1.091063
C19	H36	1.090878

Total SCF energy

	Value	Units
Total Energy	-1981.83421503	Eh
Nuclear Repulsion	2133.40639994	Eh
Electronic Energy	-4115.24061497	Eh
One Electron Energy	-6973.30220676	Eh
Two Electron Energy	2858.06159179	Eh
Potential Energy	-3958.10684369	Eh
Kinetic Energy	1976.27262866	Eh
Virial Ratio	2.00281418
Dispersion correction	-0.019552872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.60830	-1.75128	-0.14298
y	-3.36252	2.96097	-0.40155
z	-1.52327	0.91647	-0.60679
μ [Debye]			1.88485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83421503	Eh
Final Single Point Energy	-1981.8537679
Nuclear Repulsion	2133.40639994	Eh
Dispersion correction	-0.019552872	Eh

Report data

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