Malathion_CONF652_gas

Title:	Malathion_CONF652_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382671
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_CONF652_gas
S	-0.623927	-0.962598	0.554276
S	-2.337727	1.932614	-0.089331
P	-2.076629	0.076086	-0.520801
O	0.954331	0.867853	-0.997308
O	2.438912	-1.290310	0.915245
O	-3.364509	-0.868032	-0.328209
O	-1.703125	-0.279027	-2.032450
O	2.133546	1.867207	0.622182
O	2.682356	-1.815915	3.076430
C	0.364368	0.403934	1.246190
C	1.132730	-0.096631	2.462663
C	1.271892	1.115536	0.257379
C	2.165528	-1.170874	2.209005
C	1.627165	1.598070	-2.025682
C	3.413027	-2.255658	0.512428
C	1.042271	2.981816	-2.208635
C	3.576709	-2.136751	-0.983450
C	-4.110238	-0.812870	0.879243
C	-2.410362	0.329876	-3.106872
H	-0.347863	1.161369	1.590363
H	1.653652	0.753094	2.911343
H	0.441205	-0.465603	3.220630
H	2.696657	1.646571	-1.813435
H	1.485200	0.995635	-2.921706
H	4.355254	-2.067900	1.030941
H	3.075665	-3.254903	0.795671
H	1.492489	3.454140	-3.082327
H	1.237511	3.617948	-1.347636
H	-0.035141	2.935481	-2.362940
H	4.299694	-2.873964	-1.331647
H	3.943538	-1.149695	-1.264481
H	2.635325	-2.313967	-1.501700
H	-4.496150	0.191563	1.058991
H	-3.501208	-1.118807	1.732739
H	-4.940230	-1.506575	0.769611
H	-1.882421	0.062412	-4.018795
H	-2.427801	1.415992	-3.004692
H	-3.434918	-0.039407	-3.166934

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	2.084466
S1	C10	1.822877
S2	P3	1.923807
P3	O6	1.608442
P3	O7	1.597089
O4	C12	1.317737
O4	C14	1.429502
O5	C13	1.327712
O5	C15	1.429356
O6	C18	1.420245
O7	C19	1.423141
O8	C12	1.200224
O9	C13	1.198172
C10	C11	1.523401
C10	H20	1.095188
C10	C12	1.519120
C11	H21	1.093026
C11	C13	1.511626
C11	H22	1.090349
C14	H23	1.091428
C14	H24	1.089009
C14	C16	1.513382
C15	H26	1.092030
C15	C17	1.509497
C15	H25	1.091742
C16	H29	1.089391
C16	H28	1.088164
C16	H27	1.090470
C17	H31	1.089872
C17	H30	1.089693
C17	H32	1.089125
C18	H34	1.092232
C18	H35	1.087259
C18	H33	1.090928
C19	H37	1.091051
C19	H36	1.087135
C19	H38	1.090730

Total SCF energy

	Value	Units
Total Energy	-1981.83175847	Eh
Nuclear Repulsion	2177.71827137	Eh
Electronic Energy	-4159.55002985	Eh
One Electron Energy	-7061.45594334	Eh
Two Electron Energy	2901.90591350	Eh
Potential Energy	-3958.12346529	Eh
Kinetic Energy	1976.29170682	Eh
Virial Ratio	2.00280326
Dispersion correction	-0.020579323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.14667	-8.74615	-0.59948
y	0.71717	-1.09793	-0.38076
z	-11.29388	9.86429	-1.42959
μ [Debye]			4.05740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83175847	Eh
Final Single Point Energy	-1981.8523378
Nuclear Repulsion	2177.71827137	Eh
Dispersion correction	-0.020579323	Eh

Report data

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