Azinphos-ethyl_CONF124_gas

Title:	Azinphos-ethyl_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387542
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_CONF124_gas
S	1.618320	0.293590	-2.041970
S	3.724959	-1.027990	0.168789
P	2.081379	-0.074138	-0.045554
O	0.779107	-0.777409	0.592603
O	1.958082	1.398932	0.555776
O	-1.514986	-0.487354	-2.527184
N	-0.837254	1.106468	-1.064244
N	-0.919832	1.794391	0.090803
N	-1.746836	1.477944	0.963806
C	0.251896	1.510228	-1.914292
C	-2.587446	-0.339632	-0.411577
C	-1.637218	0.035975	-1.445056
C	-2.592697	0.401425	0.767973
C	-3.465861	-1.409804	-0.575820
C	-3.481793	0.074190	1.794428
C	0.671110	-2.197849	0.748357
C	1.967048	1.637053	1.970530
C	-4.336359	-1.730667	0.443305
C	-4.342416	-0.987843	1.628797
C	0.546715	-2.940986	-0.563241
C	1.963702	3.129538	2.187902
H	-0.092795	1.633751	-2.939948
H	0.630074	2.454625	-1.535995
H	-3.452533	-1.972127	-1.499472
H	-3.474335	0.665232	2.700004
H	1.533022	-2.562721	1.311500
H	-0.220542	-2.339402	1.359414
H	1.083375	1.181205	2.421182
H	2.855853	1.174186	2.408309
H	-5.021558	-2.559265	0.326653
H	-5.033124	-1.248491	2.419465
H	-0.292756	-2.589296	-1.160966
H	1.452714	-2.854719	-1.162012
H	0.391475	-4.000154	-0.354774
H	1.959596	3.342892	3.256708
H	2.847032	3.597186	1.754404
H	1.075109	3.582378	1.749941

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	1.834019
S1	P3	2.082144
S2	P3	1.912363
P3	O4	1.611753
P3	O5	1.595849
O4	C16	1.433029
O5	C17	1.434681
O6	C12	1.208228
N7	C10	1.439393
N7	N8	1.346919
N7	C12	1.389574
N8	N9	1.243466
N9	C13	1.383013
C10	H23	1.085363
C10	H22	1.089055
C11	C13	1.393030
C11	C12	1.453304
C11	C14	1.394223
C13	C15	1.396848
C14	H24	1.081442
C14	C18	1.378164
C15	H25	1.081413
C15	C19	1.376960
C16	H26	1.092316
C16	C20	1.512619
C16	H27	1.090170
C17	H29	1.093559
C17	C21	1.508235
C17	H28	1.091679
C18	H30	1.081517
C18	C19	1.399005
C19	H31	1.081744
C20	H33	1.089405
C20	H34	1.090594
C20	H32	1.088886
C21	H35	1.089900
C21	H36	1.089443
C21	H37	1.089253

Total SCF energy

	Value	Units
Total Energy	-1994.74336934	Eh
Nuclear Repulsion	2354.95320098	Eh
Electronic Energy	-4349.69657031	Eh
One Electron Energy	-7426.07484984	Eh
Two Electron Energy	3076.37827952	Eh
Potential Energy	-3983.88122223	Eh
Kinetic Energy	1989.13785289	Eh
Virial Ratio	2.00281806
Dispersion correction	-0.023110426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.45067	3.54785	-1.90282
y	-2.27894	2.23557	-0.04336
z	11.13602	-10.04519	1.09083
μ [Debye]			5.57605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74336934	Eh
Final Single Point Energy	-1994.76647976
Nuclear Repulsion	2354.95320098	Eh
Dispersion correction	-0.023110426	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License