Azinphos-ethyl_CONF282_gas

Title:	Azinphos-ethyl_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387522
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_CONF282_gas
S	1.286477	2.152161	0.338059
S	0.748899	-0.844291	-1.274161
P	1.863971	0.200058	-0.104646
O	2.094007	-0.401921	1.360481
O	3.318191	0.560168	-0.673040
O	-1.858310	2.488193	-0.491404
N	-1.104345	0.945159	0.987233
N	-1.110459	-0.268538	1.571294
N	-1.885062	-1.159513	1.183691
C	-0.092702	1.833966	1.493394
C	-2.792538	0.300920	-0.533367
C	-1.913641	1.360088	-0.066531
C	-2.739404	-0.927641	0.121191
C	-3.662775	0.491487	-1.604317
C	-3.566330	-1.974684	-0.290319
C	1.908043	-1.786110	1.692193
C	3.882380	-0.073168	-1.828384
C	-4.471929	-0.548071	-2.009123
C	-4.422860	-1.780841	-1.350781
C	1.680708	-1.887644	3.179925
C	4.439619	-1.441564	-1.511522
H	-0.515182	2.818130	1.688858
H	0.286771	1.406891	2.417019
H	-3.687934	1.449941	-2.104119
H	-3.511098	-2.920004	0.231742
H	1.057324	-2.188565	1.139935
H	2.800127	-2.341422	1.390286
H	3.131377	-0.136971	-2.618520
H	4.669420	0.602811	-2.160627
H	-5.148626	-0.412095	-2.841756
H	-5.063871	-2.588278	-1.678407
H	0.774901	-1.356275	3.467794
H	1.557631	-2.934764	3.456571
H	2.521929	-1.487410	3.745199
H	4.942327	-1.844327	-2.391473
H	5.165678	-1.399009	-0.700046
H	3.645470	-2.137670	-1.240780

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	2.083313
S1	C10	1.827069
S2	P3	1.924010
P3	O4	1.600591
P3	O5	1.602344
O4	C16	1.435477
O5	C17	1.433263
O6	C12	1.206731
N7	C10	1.438610
N7	C12	1.391957
N7	N8	1.346932
N8	N9	1.242611
N9	C13	1.382957
C10	H23	1.086037
C10	H22	1.088703
C11	C12	1.453352
C11	C14	1.393041
C11	C13	1.393066
C13	C15	1.396226
C14	H24	1.081235
C14	C18	1.378143
C15	H25	1.081309
C15	C19	1.376880
C16	H27	1.093313
C16	C20	1.508422
C16	H26	1.091184
C17	H29	1.089387
C17	H28	1.091967
C17	C21	1.511100
C18	C19	1.398408
C18	H30	1.081520
C19	H31	1.081752
C20	H33	1.090019
C20	H34	1.089667
C20	H32	1.088902
C21	H36	1.089709
C21	H35	1.090526
C21	H37	1.090201

Total SCF energy

	Value	Units
Total Energy	-1994.74201762	Eh
Nuclear Repulsion	2320.92973892	Eh
Electronic Energy	-4315.67175653	Eh
One Electron Energy	-7358.69091839	Eh
Two Electron Energy	3043.01916186	Eh
Potential Energy	-3983.89184580	Eh
Kinetic Energy	1989.14982818	Eh
Virial Ratio	2.00281135
Dispersion correction	-0.021012436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.39651	-10.44724	-0.05074
y	-14.31833	13.32783	-0.99050
z	2.17801	-2.08545	0.09255
μ [Debye]			2.53190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74201762	Eh
Final Single Point Energy	-1994.76303005
Nuclear Repulsion	2320.92973892	Eh
Dispersion correction	-0.021012436	Eh

Report data

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