Azinphos-methyl_CONF40_gas

Title:	Azinphos-methyl_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387388
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_CONF40_gas
S	-1.971925	-1.350165	1.059235
S	-3.740455	1.208279	-0.060596
P	-2.150200	0.186562	-0.327934
O	-1.941701	-0.591699	-1.705815
O	-0.768947	1.021254	-0.256516
O	0.996124	-1.185023	2.372169
N	0.629414	-1.521979	0.160183
N	0.896081	-1.339350	-1.147390
N	1.791440	-0.557717	-1.511852
C	2.330084	-0.010791	0.793656
C	-0.546453	-2.310084	0.412985
C	1.294406	-0.932068	1.229409
C	2.522481	0.151662	-0.576368
C	3.092772	0.717788	1.705081
C	3.483015	1.051831	-1.043352
C	4.037008	1.605990	1.236935
C	4.229587	1.773214	-0.138552
C	-1.757794	0.132843	-2.921972
C	-0.577969	1.985626	0.772759
H	-0.819851	-2.800694	-0.515901
H	-0.352142	-3.054414	1.183388
H	2.930149	0.577855	2.765068
H	3.618908	1.163113	-2.110399
H	4.634335	2.176623	1.935081
H	4.974171	2.473128	-0.493204
H	-2.447293	0.976497	-2.988991
H	-1.966442	-0.558622	-3.733781
H	-0.731261	0.487279	-3.005439
H	0.396879	2.437038	0.602152
H	-0.585991	1.515733	1.758963
H	-1.351594	2.753629	0.737862

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	2.077871
S1	C11	1.836043
S2	P3	1.909001
P3	O5	1.615448
P3	O4	1.596157
O4	C18	1.427523
O5	C19	1.423339
O6	C12	1.207832
N7	C12	1.390487
N7	N8	1.346927
N7	C11	1.437944
N8	N9	1.243161
N9	C13	1.383029
C10	C12	1.453018
C10	C13	1.392973
C10	C14	1.393993
C11	H20	1.085483
C11	H21	1.088717
C13	C15	1.396783
C14	H22	1.081480
C14	C16	1.378276
C15	C17	1.377108
C15	H23	1.081406
C16	C17	1.398934
C16	H24	1.081587
C17	H25	1.081694
C18	H27	1.086596
C18	H26	1.091628
C18	H28	1.089202
C19	H29	1.087754
C19	H30	1.092457
C19	H31	1.090661

Total SCF energy

	Value	Units
Total Energy	-1916.09819011	Eh
Nuclear Repulsion	2026.13665369	Eh
Electronic Energy	-3942.23484380	Eh
One Electron Energy	-6664.46875351	Eh
Two Electron Energy	2722.23390971	Eh
Potential Energy	-3827.02032646	Eh
Kinetic Energy	1910.92213634	Eh
Virial Ratio	2.00270867
Dispersion correction	-0.018780050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02495	-8.02183	2.00312
y	7.46714	-6.92211	0.54503
z	-3.60439	3.09773	-0.50666
μ [Debye]			5.43150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09819011	Eh
Final Single Point Energy	-1916.11697016
Nuclear Repulsion	2026.13665369	Eh
Dispersion correction	-0.018780050	Eh

Report data

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