Azinphos-methyl_CONF45_gas

Title:	Azinphos-methyl_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387386
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_CONF45_gas
S	-1.995200	-1.741809	-0.555983
S	-3.651451	0.996405	-1.210652
P	-2.006211	0.353306	-0.487743
O	-0.643470	0.835731	-1.174252
O	-1.592150	0.754072	0.999917
O	0.613698	-0.679107	2.491013
N	0.608042	-1.434536	0.336708
N	1.138329	-1.539831	-0.896091
N	2.124459	-0.859931	-1.228471
C	2.214680	0.176562	0.966169
C	-0.585037	-2.218792	0.516725
C	1.089237	-0.644731	1.380369
C	2.686081	0.036380	-0.336527
C	2.809675	1.087250	1.836529
C	3.761840	0.809846	-0.777668
C	3.866325	1.853010	1.392781
C	4.341422	1.713548	0.085144
C	-0.521662	0.762925	-2.591971
C	-2.522769	0.589690	2.063247
H	-0.389948	-3.259425	0.259668
H	-0.873924	-2.161557	1.560633
H	2.431836	1.183612	2.844879
H	4.116459	0.682422	-1.791315
H	4.332380	2.566222	2.058923
H	5.172688	2.319248	-0.249713
H	-1.293309	1.358697	-3.080481
H	-0.583826	-0.269757	-2.939187
H	0.459555	1.158713	-2.838818
H	-1.981340	0.796914	2.981512
H	-2.911525	-0.430433	2.103071
H	-3.358837	1.281016	1.956060

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	2.096255
S1	C11	1.834877
S2	P3	1.908661
P3	O4	1.600341
P3	O5	1.595366
O4	C18	1.424804
O5	C19	1.422584
O6	C12	1.208656
N7	C12	1.394478
N7	N8	1.346137
N7	C11	1.439063
N8	N9	1.243058
N9	C13	1.383603
C10	C12	1.453515
C10	C13	1.392439
C10	C14	1.393161
C11	H20	1.089521
C11	H21	1.084655
C13	C15	1.396464
C14	C16	1.378336
C14	H22	1.081119
C15	H23	1.081421
C15	C17	1.377330
C16	H24	1.081491
C16	C17	1.398242
C17	H25	1.081668
C18	H28	1.086448
C18	H26	1.090424
C18	H27	1.091263
C19	H29	1.085955
C19	H31	1.090152
C19	H30	1.092414

Total SCF energy

	Value	Units
Total Energy	-1916.09836316	Eh
Nuclear Repulsion	2020.32579796	Eh
Electronic Energy	-3936.42416112	Eh
One Electron Energy	-6652.95672997	Eh
Two Electron Energy	2716.53256885	Eh
Potential Energy	-3827.01312515	Eh
Kinetic Energy	1910.91476198	Eh
Virial Ratio	2.00271263
Dispersion correction	-0.018197130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.88360	-5.32084	1.56277
y	4.49597	-4.26476	0.23121
z	3.27682	-2.74215	0.53467
μ [Debye]			4.23922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09836316	Eh
Final Single Point Energy	-1916.11656029
Nuclear Repulsion	2020.32579796	Eh
Dispersion correction	-0.018197130	Eh

Report data

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