Azinphos-ethyl_CONF7_gas

Title:	Azinphos-ethyl_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387497
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF7_gas
S	0.950158	-1.864095	0.078293
S	2.871163	-0.004975	-2.052890
P	2.166588	-0.202783	-0.274360
O	3.233589	-0.394982	0.905499
O	1.254969	0.988081	0.272163
O	-2.338467	-2.267783	0.271756
N	-1.273221	-0.745394	-1.028015
N	-1.100929	0.479967	-1.552141
N	-1.918623	1.390735	-1.326379
C	-0.207808	-1.671467	-1.314215
C	-3.255804	-0.082325	0.072201
C	-2.297304	-1.146255	-0.175055
C	-3.019751	1.155981	-0.521603
C	-4.376079	-0.276475	0.878568
C	-3.910240	2.211442	-0.310629
C	4.544019	-0.927908	0.675362
C	1.381340	2.329429	-0.224723
C	-5.250424	0.769153	1.080806
C	-5.016431	2.012629	0.484673
C	4.533284	-2.421918	0.444043
C	2.647606	3.002745	0.252050
H	-0.617599	-2.660810	-1.501907
H	0.328247	-1.321593	-2.195406
H	-4.541829	-1.243472	1.333221
H	-3.711234	3.164505	-0.781190
H	5.004072	-0.412111	-0.170346
H	5.107060	-0.676503	1.573398
H	1.329723	2.317466	-1.314922
H	0.496004	2.843792	0.145836
H	-6.123611	0.629466	1.703516
H	-5.711586	2.824497	0.651372
H	4.045842	-2.950781	1.262250
H	4.027345	-2.679101	-0.486082
H	5.559498	-2.782999	0.372974
H	2.733121	2.973024	1.337598
H	3.533828	2.538911	-0.181164
H	2.641448	4.047743	-0.058922

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	2.089025
S1	C10	1.821282
S2	P3	1.923206
P3	O5	1.596212
P3	O4	1.602342
O4	C16	1.433248
O5	C17	1.435994
O6	C12	1.207957
N7	N8	1.343839
N7	C12	1.391753
N7	C10	1.440356
N8	N9	1.244625
N9	C13	1.383928
C10	H23	1.089158
C10	H22	1.087178
C11	C12	1.453205
C11	C14	1.393893
C11	C13	1.393458
C13	C15	1.396953
C14	H24	1.081326
C14	C18	1.377940
C15	C19	1.376841
C15	H25	1.081370
C16	C20	1.511850
C16	H27	1.089352
C16	H26	1.092208
C17	H29	1.088900
C17	H28	1.091486
C17	C21	1.511323
C18	C19	1.398699
C18	H30	1.081543
C19	H31	1.081739
C20	H32	1.089384
C20	H33	1.089610
C20	H34	1.090204
C21	H37	1.090304
C21	H35	1.089317
C21	H36	1.090049

Total SCF energy

	Value	Units
Total Energy	-1994.74603750	Eh
Nuclear Repulsion	2264.14495875	Eh
Electronic Energy	-4258.89099625	Eh
One Electron Energy	-7244.80850326	Eh
Two Electron Energy	2985.91750701	Eh
Potential Energy	-3983.89794244	Eh
Kinetic Energy	1989.15190493	Eh
Virial Ratio	2.00281232
Dispersion correction	-0.019301759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.89530	-11.52927	-0.63397
y	6.87194	-6.08163	0.79031
z	5.38427	-4.77000	0.61427
μ [Debye]			3.01161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7460375	Eh
Final Single Point Energy	-1994.76533926
Nuclear Repulsion	2264.14495875	Eh
Dispersion correction	-0.019301759	Eh

Report data

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