Malathion_CONF630_gas

Title:	Malathion_CONF630_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382673
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_CONF630_gas
S	-1.265400	-1.180653	-0.177633
S	-2.020617	1.606272	1.665801
P	-2.490857	0.465477	0.197377
O	0.474928	1.341189	-1.163567
O	3.450312	-2.267496	1.252002
O	-3.903453	-0.294723	0.310360
O	-2.641572	1.141709	-1.241995
O	1.693591	-0.436267	-1.783736
O	2.982530	-0.083462	1.071602
C	0.397194	-0.529839	0.232735
C	1.252660	-1.699461	0.681185
C	0.955606	0.117719	-1.017301
C	2.650701	-1.235591	1.012675
C	0.839923	2.073057	-2.336848
C	4.828773	-1.998277	1.528670
C	2.194594	2.732893	-2.194365
C	5.626631	-1.791641	0.259288
C	-4.281518	-0.909707	1.535370
C	-3.202505	2.444257	-1.369972
H	0.282369	0.206745	1.031587
H	0.813138	-2.163153	1.567985
H	1.303596	-2.474707	-0.085506
H	0.810282	1.420371	-3.210728
H	0.055617	2.821247	-2.447039
H	4.921046	-1.137815	2.193039
H	5.179107	-2.879349	2.064886
H	2.230465	3.374587	-1.314634
H	2.390389	3.352079	-3.070506
H	2.993126	1.997343	-2.118895
H	5.529568	-2.644333	-0.412033
H	6.682632	-1.680875	0.507973
H	5.313088	-0.894600	-0.271908
H	-3.584856	-1.703321	1.813206
H	-5.266443	-1.342135	1.378012
H	-4.327316	-0.180402	2.344885
H	-4.262933	2.446663	-1.114294
H	-3.089573	2.727708	-2.413576
H	-2.680336	3.162708	-0.737483

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	2.086174
S1	C10	1.831988
S2	P3	1.918022
P3	O7	1.597434
P3	O6	1.608135
O4	C14	1.430189
O4	C12	1.322620
O5	C15	1.431495
O5	C13	1.327209
O6	C18	1.421896
O7	C19	1.423958
O8	C12	1.199560
O9	C13	1.200410
C10	H20	1.092660
C10	C12	1.514512
C10	C11	1.516887
C11	C13	1.509828
C11	H22	1.091520
C11	H21	1.092979
C14	C16	1.513545
C14	H24	1.089526
C14	H23	1.091120
C15	H25	1.091007
C15	H26	1.089288
C15	C17	1.513475
C16	H27	1.089488
C16	H28	1.090573
C16	H29	1.088294
C17	H31	1.090528
C17	H30	1.089576
C17	H32	1.088651
C18	H34	1.087121
C18	H33	1.091950
C18	H35	1.090549
C19	H37	1.087294
C19	H38	1.090355
C19	H36	1.090818

Total SCF energy

	Value	Units
Total Energy	-1981.83638876	Eh
Nuclear Repulsion	2101.46969940	Eh
Electronic Energy	-4083.30608816	Eh
One Electron Energy	-6909.40287415	Eh
Two Electron Energy	2826.09678599	Eh
Potential Energy	-3958.10640418	Eh
Kinetic Energy	1976.27001542	Eh
Virial Ratio	2.00281661
Dispersion correction	-0.018350929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64306	-16.90322	-0.26016
y	3.01336	-3.17340	-0.16004
z	-4.50659	4.45169	-0.05490
μ [Debye]			0.78881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83638876	Eh
Final Single Point Energy	-1981.85473969
Nuclear Repulsion	2101.4696994	Eh
Dispersion correction	-0.018350929	Eh

Report data

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