Azinphos-methyl_CONF74_gas

Title:	Azinphos-methyl_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387368
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF74_gas
S	-1.649121	-1.865801	-0.518856
S	-3.387278	0.539633	-2.001925
P	-2.114245	0.159269	-0.629477
O	-0.659226	0.817805	-0.744078
O	-2.519962	0.608643	0.859660
O	0.402872	0.326524	2.217904
N	0.751128	-1.342271	0.702326
N	1.479375	-1.980161	-0.233065
N	2.555425	-1.509432	-0.638232
C	2.326085	0.410614	0.833579
C	-0.531792	-1.953665	0.929376
C	1.083853	-0.150632	1.341457
C	3.011758	-0.296811	-0.150448
C	2.817412	1.629522	1.297137
C	4.199475	0.213809	-0.677903
C	3.987055	2.131484	0.767323
C	4.677077	1.422218	-0.220568
C	-0.521031	2.236490	-0.792643
C	-3.825445	0.344132	1.353670
H	-0.402005	-3.020664	1.104434
H	-0.990310	-1.500145	1.802259
H	2.273857	2.164706	2.063664
H	4.717289	-0.352324	-1.439945
H	4.376512	3.077486	1.118441
H	5.594730	1.825972	-0.626754
H	-1.183058	2.668023	-1.545157
H	0.511929	2.438370	-1.064727
H	-0.730779	2.680103	0.180341
H	-4.587595	0.801448	0.721736
H	-3.874405	0.769165	2.353104
H	-4.015873	-0.730114	1.413198

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	C11	1.831262
S1	P3	2.080742
S2	P3	1.910210
P3	O4	1.601213
P3	O5	1.607505
O4	C18	1.426227
O5	C19	1.420668
O6	C12	1.208128
N7	N8	1.346181
N7	C12	1.392551
N7	C11	1.439180
N8	N9	1.242429
N9	C13	1.384421
C10	C14	1.393566
C10	C12	1.454674
C10	C13	1.392446
C11	H20	1.089026
C11	H21	1.085285
C13	C15	1.396286
C14	C16	1.378671
C14	H22	1.081405
C15	H23	1.081363
C15	C17	1.377502
C16	H24	1.081610
C16	C17	1.398255
C17	H25	1.081708
C18	H28	1.089718
C18	H26	1.091228
C18	H27	1.087102
C19	H31	1.092617
C19	H30	1.087161
C19	H29	1.090574

Total SCF energy

	Value	Units
Total Energy	-1916.09849870	Eh
Nuclear Repulsion	1991.48765912	Eh
Electronic Energy	-3907.58615782	Eh
One Electron Energy	-6595.32719999	Eh
Two Electron Energy	2687.74104217	Eh
Potential Energy	-3827.01265416	Eh
Kinetic Energy	1910.91415546	Eh
Virial Ratio	2.00271302
Dispersion correction	-0.017298607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46705	-2.36074	1.10631
y	9.86532	-8.97212	0.89320
z	6.47149	-5.35361	1.11789
μ [Debye]			4.59736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.0984987	Eh
Final Single Point Energy	-1916.11579731
Nuclear Repulsion	1991.48765912	Eh
Dispersion correction	-0.017298607	Eh

Report data

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