Azinphos-methyl_CONF67_gas

Title:	Azinphos-methyl_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387373
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_CONF67_gas
S	-1.852789	-1.007850	1.290719
S	-3.559857	1.508167	-0.003200
P	-2.069858	0.343261	-0.275108
O	-2.069420	-0.531663	-1.625610
O	-0.613288	1.002796	-0.359022
O	1.169561	-0.884219	2.459748
N	0.685610	-1.449066	0.317902
N	0.904123	-1.440371	-1.010857
N	1.832334	-0.773029	-1.498296
C	2.481621	0.035371	0.701322
C	-0.520453	-2.126190	0.703342
C	1.423420	-0.772492	1.285174
C	2.637262	0.002380	-0.682844
C	3.308655	0.837701	1.485326
C	3.631045	0.773017	-1.291166
C	4.283752	1.599196	0.877452
C	4.443589	1.565900	-0.511419
C	-3.250525	-1.225224	-2.006052
C	-0.381404	2.152662	-1.169929
H	-0.855850	-2.707088	-0.150536
H	-0.338498	-2.786470	1.550022
H	3.170452	0.854180	2.557685
H	3.738813	0.730534	-2.366401
H	4.929464	2.227153	1.476147
H	5.213333	2.167412	-0.976099
H	-3.548982	-1.949126	-1.243798
H	-3.021598	-1.752850	-2.928549
H	-4.076720	-0.533280	-2.173539
H	0.602789	2.527618	-0.899958
H	-1.129247	2.922985	-0.978796
H	-0.387826	1.890704	-2.228085

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	1.835978
S1	P3	2.079527
S2	P3	1.910769
P3	O5	1.601132
P3	O4	1.609145
O4	C18	1.421539
O5	C19	1.426020
O6	C12	1.206877
N7	C12	1.392024
N7	N8	1.346634
N7	C11	1.435844
N8	N9	1.242786
N9	C13	1.383521
C10	C12	1.453725
C10	C13	1.393280
C10	C14	1.393693
C11	H20	1.085837
C11	H21	1.089011
C13	C15	1.396976
C14	C16	1.378477
C14	H22	1.081354
C15	H23	1.081457
C15	C17	1.377279
C16	H24	1.081531
C16	C17	1.398435
C17	H25	1.081781
C18	H28	1.090613
C18	H27	1.087105
C18	H26	1.092768
C19	H29	1.087250
C19	H30	1.090504
C19	H31	1.090118

Total SCF energy

	Value	Units
Total Energy	-1916.09715104	Eh
Nuclear Repulsion	2006.64147594	Eh
Electronic Energy	-3922.73862698	Eh
One Electron Energy	-6625.66323373	Eh
Two Electron Energy	2702.92460675	Eh
Potential Energy	-3827.01941361	Eh
Kinetic Energy	1910.92226257	Eh
Virial Ratio	2.00270806
Dispersion correction	-0.017541080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79473	-4.44620	1.34852
y	2.80914	-2.88133	-0.07219
z	-7.44294	6.48301	-0.95993
μ [Debye]			4.21140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09715104	Eh
Final Single Point Energy	-1916.11469212
Nuclear Repulsion	2006.64147594	Eh
Dispersion correction	-0.017541080	Eh

Report data

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