Malathion_CONF888_gas

Title:	Malathion_CONF888_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382640
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_CONF888_gas
S	-0.634448	-0.004226	-0.760639
S	-2.939772	-0.253514	1.739089
P	-2.498396	-0.703450	-0.077525
O	1.003788	2.258776	-0.730136
O	2.469633	-0.554919	-0.046976
O	-2.528072	-2.246039	-0.484095
O	-3.493112	-0.205167	-1.224528
O	1.797677	2.220196	1.361080
O	1.901045	-2.490950	0.922524
C	0.124216	0.638590	0.771249
C	0.781053	-0.472345	1.578796
C	1.087058	1.783065	0.499472
C	1.762172	-1.305819	0.793046
C	1.867746	3.344100	-1.085428
C	3.453810	-1.193426	-0.866430
C	3.266855	2.871446	-1.416493
C	4.752795	-1.421426	-0.124597
C	-1.798743	-3.193919	0.286215
C	-3.832895	1.171192	-1.308257
H	-0.687683	1.054021	1.378773
H	1.304163	-0.032097	2.433104
H	0.014199	-1.128833	1.987885
H	1.395707	3.792583	-1.958487
H	1.884883	4.088228	-0.287540
H	3.058903	-2.129067	-1.264754
H	3.601711	-0.507210	-1.699432
H	3.763890	2.445200	-0.547181
H	3.862765	3.717195	-1.760396
H	3.252355	2.128033	-2.213356
H	5.500038	-1.814657	-0.814527
H	4.634739	-2.141496	0.682947
H	5.139336	-0.490733	0.289939
H	-2.023623	-4.171615	-0.131642
H	-2.103983	-3.170534	1.333154
H	-0.723386	-3.020239	0.219916
H	-2.950003	1.784615	-1.499902
H	-4.318053	1.514776	-0.393876
H	-4.522345	1.271282	-2.142155

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	1.826325
S1	P3	2.104724
S2	P3	1.922847
P3	O7	1.597924
P3	O6	1.595544
O4	C12	1.321049
O4	C14	1.431986
O5	C13	1.330409
O5	C15	1.431014
O6	C18	1.422594
O7	C19	1.420150
O8	C12	1.199346
O9	C13	1.200244
C10	C12	1.520115
C10	H20	1.095832
C10	C11	1.522414
C11	H21	1.094214
C11	H22	1.089218
C11	C13	1.508203
C14	H24	1.091167
C14	C16	1.513444
C14	H23	1.089123
C15	C17	1.513163
C15	H26	1.089339
C15	H25	1.090888
C16	H28	1.090261
C16	H29	1.089892
C16	H27	1.088316
C17	H32	1.089699
C17	H31	1.088377
C17	H30	1.090416
C18	H34	1.090779
C18	H33	1.086768
C18	H35	1.091308
C19	H36	1.092023
C19	H38	1.086621
C19	H37	1.090652

Total SCF energy

	Value	Units
Total Energy	-1981.83410392	Eh
Nuclear Repulsion	2147.17841164	Eh
Electronic Energy	-4129.01251556	Eh
One Electron Energy	-7000.10375619	Eh
Two Electron Energy	2871.09124063	Eh
Potential Energy	-3958.10793960	Eh
Kinetic Energy	1976.27383568	Eh
Virial Ratio	2.00281351
Dispersion correction	-0.020239545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.99689	-21.23821	0.75868
y	4.45754	-3.67091	0.78663
z	-6.40739	5.13039	-1.27699
μ [Debye]			4.27226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83410392	Eh
Final Single Point Energy	-1981.85434346
Nuclear Repulsion	2147.17841164	Eh
Dispersion correction	-0.020239545	Eh

Report data

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