Malathion_CONF734_gas

Title:	Malathion_CONF734_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382657
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_CONF734_gas
S	-1.272230	-0.601180	-1.266735
S	-1.989734	-0.419040	2.081085
P	-2.501279	0.048584	0.290817
O	0.416337	1.713602	0.067470
O	2.842313	-1.039289	0.474699
O	-3.905659	-0.542399	-0.223291
O	-2.708959	1.600358	-0.029035
O	1.804078	1.061218	-1.568496
O	3.538006	-2.269700	-1.261926
C	0.391103	-0.553746	-0.495836
C	1.232376	-1.642489	-1.139917
C	0.973409	0.822216	-0.736988
C	2.671258	-1.687948	-0.674834
C	0.793044	3.084928	-0.080275
C	4.161264	-0.984940	1.026695
C	2.082363	3.401677	0.645830
C	4.516187	-2.240087	1.794751
C	-4.242422	-1.900120	0.032932
C	-3.304398	2.454724	0.942649
H	0.258170	-0.730395	0.574587
H	0.784653	-2.616238	-0.924125
H	1.250691	-1.543243	-2.225577
H	0.866211	3.343013	-1.137953
H	-0.038707	3.643847	0.346813
H	4.888361	-0.790970	0.236727
H	4.143142	-0.121012	1.690217
H	2.018574	3.132164	1.699756
H	2.278726	4.472654	0.586064
H	2.930365	2.883416	0.201602
H	5.484038	-2.105881	2.278872
H	4.590420	-3.106009	1.139658
H	3.782257	-2.449365	2.572808
H	-3.538848	-2.581861	-0.449375
H	-5.233633	-2.061006	-0.383470
H	-4.258111	-2.107153	1.103574
H	-3.268895	3.460770	0.532184
H	-2.754595	2.423711	1.883807
H	-4.344868	2.184144	1.127979

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	1.833906
S1	P3	2.087755
S2	P3	1.919742
P3	O7	1.597948
P3	O6	1.608058
O4	C14	1.429780
O4	C12	1.323651
O5	C15	1.430834
O5	C13	1.330956
O6	C18	1.422134
O7	C19	1.424310
O8	C12	1.199391
O9	C13	1.197650
C10	H20	1.093015
C10	C12	1.513442
C10	C11	1.519191
C11	C13	1.512862
C11	H22	1.090341
C11	H21	1.093256
C14	H23	1.091166
C14	H24	1.089314
C14	C16	1.513242
C15	H26	1.089478
C15	H25	1.091029
C15	C17	1.513696
C16	H28	1.090469
C16	H27	1.089709
C16	H29	1.088596
C17	H31	1.088337
C17	H32	1.089873
C17	H30	1.090468
C18	H34	1.087094
C18	H35	1.090588
C18	H33	1.091974
C19	H36	1.087139
C19	H38	1.090935
C19	H37	1.090424

Total SCF energy

	Value	Units
Total Energy	-1981.83424713	Eh
Nuclear Repulsion	2119.04594720	Eh
Electronic Energy	-4100.88019433	Eh
One Electron Energy	-6944.07513703	Eh
Two Electron Energy	2843.19494270	Eh
Potential Energy	-3958.09884217	Eh
Kinetic Energy	1976.26459504	Eh
Virial Ratio	2.00281827
Dispersion correction	-0.018788344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.07588	-13.91671	-0.84083
y	5.42577	-4.67237	0.75340
z	8.77331	-7.81515	0.95815
μ [Debye]			3.76381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83424713	Eh
Final Single Point Energy	-1981.85303547
Nuclear Repulsion	2119.0459472	Eh
Dispersion correction	-0.018788344	Eh

Report data

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