Azinphos-ethyl_CONF451_gas

Title:	Azinphos-ethyl_CONF451_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387499
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_CONF451_gas
S	0.751740	-1.070400	-0.671131
S	3.860379	-0.877357	-1.710992
P	2.710446	-0.478434	-0.236236
O	3.044166	-1.122190	1.192050
O	2.593235	1.035184	0.258607
O	-0.929394	1.830233	0.220531
N	-1.452525	-0.334163	0.673965
N	-2.307745	-1.372136	0.774367
N	-3.521748	-1.220124	0.554054
C	-0.079283	-0.686541	0.922304
C	-3.192999	1.134892	0.050590
C	-1.771839	0.966500	0.301646
C	-4.016494	0.019294	0.189767
C	-3.729626	2.366212	-0.322576
C	-5.389375	0.131761	-0.041736
C	3.790211	-2.340495	1.308426
C	2.326435	2.073334	-0.698095
C	-5.084973	2.469367	-0.548821
C	-5.913542	1.351407	-0.406886
C	2.985718	-3.564000	0.930355
C	2.244062	3.384220	0.042194
H	0.426962	0.138132	1.416858
H	-0.071767	-1.565705	1.559024
H	-3.076181	3.221113	-0.428647
H	-6.011233	-0.745640	0.071064
H	4.693707	-2.273088	0.698620
H	4.091407	-2.380426	2.354618
H	3.128726	2.085970	-1.439621
H	1.386800	1.863343	-1.213370
H	-5.512815	3.419467	-0.838485
H	-6.975797	1.446997	-0.587209
H	3.573838	-4.458449	1.137754
H	2.061216	-3.632610	1.503524
H	2.736754	-3.570354	-0.130072
H	2.055761	4.187649	-0.669750
H	1.427690	3.376884	0.762001
H	3.174773	3.607470	0.562749

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	2.091910
S1	C10	1.837657
S2	P3	1.912169
P3	O5	1.596762
P3	O4	1.601809
O4	C16	1.433316
O5	C17	1.436738
O6	C12	1.209268
N7	C12	1.390074
N7	C10	1.439318
N7	N8	1.348655
N8	N9	1.243161
N9	C13	1.383342
C10	H23	1.085541
C10	H22	1.086717
C11	C12	1.452956
C11	C14	1.394048
C11	C13	1.393583
C13	C15	1.396798
C14	C18	1.377967
C14	H24	1.081248
C15	H25	1.081325
C15	C19	1.376816
C16	H27	1.089418
C16	C20	1.512320
C16	H26	1.092114
C17	C21	1.507725
C17	H28	1.092562
C17	H29	1.092025
C18	C19	1.398752
C18	H30	1.081501
C19	H31	1.081684
C20	H32	1.090385
C20	H34	1.089279
C20	H33	1.089924
C21	H36	1.088411
C21	H37	1.089514
C21	H35	1.089871

Total SCF energy

	Value	Units
Total Energy	-1994.74640024	Eh
Nuclear Repulsion	2204.58000476	Eh
Electronic Energy	-4199.32640500	Eh
One Electron Energy	-7125.29522184	Eh
Two Electron Energy	2925.96881684	Eh
Potential Energy	-3983.87777514	Eh
Kinetic Energy	1989.13137490	Eh
Virial Ratio	2.00282285
Dispersion correction	-0.018386517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22090	-5.72129	-1.50039
y	4.83470	-4.18092	0.65379
z	4.91803	-4.22414	0.69389
μ [Debye]			4.51847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74640024	Eh
Final Single Point Energy	-1994.76478675
Nuclear Repulsion	2204.58000476	Eh
Dispersion correction	-0.018386517	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License