Azinphos-ethyl_CONF126_gas

Title:	Azinphos-ethyl_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387541
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_CONF126_gas
S	1.620224	0.286838	-2.050617
S	3.716805	-1.041620	0.165306
P	2.076251	-0.083594	-0.052876
O	0.770724	-0.784840	0.580413
O	1.953226	1.387966	0.552579
O	-1.522602	-0.478267	-2.521986
N	-0.828407	1.121638	-1.073172
N	-0.908926	1.824400	0.073097
N	-1.734079	1.519212	0.951752
C	0.261444	1.512216	-1.928386
C	-2.579532	-0.313874	-0.399544
C	-1.635635	0.052298	-1.442451
C	-2.578590	0.438940	0.772532
C	-3.455245	-1.388769	-0.545845
C	-3.458496	0.119197	1.809145
C	0.658082	-2.204688	0.737151
C	1.959624	1.615825	1.969109
C	-4.314837	-1.703899	0.484372
C	-4.314699	-0.949106	1.662169
C	0.532647	-2.946936	-0.575197
C	1.932948	3.106270	2.199249
H	-0.084160	1.630758	-2.954298
H	0.645977	2.456960	-1.557474
H	-3.447724	-1.960280	-1.463864
H	-3.446032	0.720277	2.708028
H	1.518180	-2.572386	1.301118
H	-0.234619	-2.342762	1.347166
H	1.083782	1.143288	2.417685
H	2.855737	1.163248	2.402416
H	-4.996326	-2.537492	0.382457
H	-4.996463	-1.205730	2.461848
H	1.447069	-2.879312	-1.163211
H	0.352014	-4.002379	-0.368655
H	-0.291982	-2.576809	-1.181938
H	2.803630	3.592263	1.760639
H	1.032365	3.547725	1.774763
H	1.937255	3.309478	3.270008

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	C10	1.833787
S1	P3	2.082342
S2	P3	1.912285
P3	O4	1.611584
P3	O5	1.595995
O4	C16	1.432907
O5	C17	1.434754
O6	C12	1.208169
N7	C10	1.439346
N7	N8	1.346956
N7	C12	1.389774
N8	N9	1.243403
N9	C13	1.382862
C10	H23	1.085349
C10	H22	1.089032
C11	C13	1.393015
C11	C12	1.453506
C11	C14	1.394158
C13	C15	1.396795
C14	H24	1.081407
C14	C18	1.378243
C15	H25	1.081408
C15	C19	1.376937
C16	H26	1.092259
C16	C20	1.512919
C16	H27	1.089999
C17	H28	1.091609
C17	H29	1.093435
C17	C21	1.508344
C18	H30	1.081523
C18	C19	1.398899
C19	H31	1.081732
C20	H32	1.089266
C20	H33	1.090526
C20	H34	1.088642
C21	H37	1.089879
C21	H36	1.089092
C21	H35	1.089337

Total SCF energy

	Value	Units
Total Energy	-1994.74335389	Eh
Nuclear Repulsion	2356.50162061	Eh
Electronic Energy	-4351.24497450	Eh
One Electron Energy	-7429.16075041	Eh
Two Electron Energy	3077.91577591	Eh
Potential Energy	-3983.88339900	Eh
Kinetic Energy	1989.14004511	Eh
Virial Ratio	2.00281695
Dispersion correction	-0.023180759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.51691	3.62473	-1.89217
y	-2.36735	2.32212	-0.04523
z	11.21583	-10.11751	1.09833
μ [Debye]			5.56223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74335389	Eh
Final Single Point Energy	-1994.76653465
Nuclear Repulsion	2356.50162061	Eh
Dispersion correction	-0.023180759	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License