Malathion_CONF808_gas

Title:	Malathion_CONF808_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382650
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_CONF808_gas
S	-0.629679	-0.832653	-0.299333
S	-2.406078	1.940120	0.672920
P	-2.468458	0.151782	-0.005405
O	0.584642	1.595478	-1.262634
O	3.273409	-2.141153	1.261161
O	-3.372387	-0.816728	0.888754
O	-3.143599	-0.072843	-1.447123
O	2.323278	1.675383	0.144022
O	2.306291	-1.455348	-0.636168
C	0.515715	0.212787	0.658038
C	1.477671	-0.645153	1.459685
C	1.261924	1.225904	-0.193320
C	2.386987	-1.446096	0.562143
C	1.092727	2.686390	-2.035272
C	4.212034	-2.937712	0.529952
C	0.716938	4.019798	-1.425153
C	5.074391	-3.668355	1.530845
C	-3.549851	-2.193895	0.583174
C	-2.692413	0.683057	-2.563977
H	-0.092882	0.800831	1.354257
H	2.082816	-0.010968	2.110492
H	0.921999	-1.320179	2.113990
H	2.173012	2.593553	-2.156848
H	0.630599	2.566215	-3.014689
H	3.679772	-3.638607	-0.116730
H	4.815200	-2.293649	-0.113799
H	-0.359721	4.090595	-1.272938
H	1.020352	4.826482	-2.093336
H	1.212442	4.177842	-0.468619
H	5.621652	-2.976150	2.169938
H	5.803656	-4.282518	1.002947
H	4.481620	-4.326239	2.165699
H	-4.098750	-2.329929	-0.348793
H	-4.125005	-2.622862	1.399874
H	-2.592088	-2.714766	0.516587
H	-1.645479	0.469615	-2.787157
H	-2.808580	1.752425	-2.382779
H	-3.307442	0.390757	-3.411515

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	2.106327
S1	C10	1.822479
S2	P3	1.913679
P3	O7	1.607738
P3	O6	1.598318
O4	C12	1.318608
O4	C14	1.430108
O5	C13	1.325698
O5	C15	1.431848
O6	C18	1.421781
O7	C19	1.422082
O8	C12	1.200959
O9	C13	1.201061
C10	H20	1.095859
C10	C12	1.519225
C10	C11	1.517912
C11	H22	1.092038
C11	C13	1.507961
C11	H21	1.091760
C14	H23	1.091061
C14	C16	1.513750
C14	H24	1.089616
C15	H26	1.092264
C15	H25	1.092133
C15	C17	1.509730
C16	H27	1.089668
C16	H29	1.088788
C16	H28	1.090535
C17	H31	1.089816
C17	H30	1.089533
C17	H32	1.089600
C18	H35	1.092268
C18	H34	1.087113
C18	H33	1.090118
C19	H38	1.087208
C19	H36	1.091530
C19	H37	1.090814

Total SCF energy

	Value	Units
Total Energy	-1981.83343958	Eh
Nuclear Repulsion	2112.35989831	Eh
Electronic Energy	-4094.19333789	Eh
One Electron Energy	-6931.21565912	Eh
Two Electron Energy	2837.02232123	Eh
Potential Energy	-3958.10138360	Eh
Kinetic Energy	1976.26794402	Eh
Virial Ratio	2.00281616
Dispersion correction	-0.018399507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.04263	-14.72001	0.32261
y	-4.27632	3.14121	-1.13511
z	-3.94008	3.44389	-0.49618
μ [Debye]			3.25386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83343958	Eh
Final Single Point Energy	-1981.85183909
Nuclear Repulsion	2112.35989831	Eh
Dispersion correction	-0.018399507	Eh

Report data

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