Azinphos-ethyl_CONF276_water

Title:	Azinphos-ethyl_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387425
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF276_water
S	1.327669	1.880622	-1.385863
S	3.599708	-0.500652	-1.358470
P	2.080830	0.200594	-0.412071
O	0.842902	-0.801493	-0.221069
O	2.301010	0.714690	1.079064
O	-0.647150	0.994749	1.984198
N	-1.109527	1.576396	-0.166393
N	-1.815429	1.482668	-1.309646
N	-2.744059	0.663043	-1.424650
C	0.008576	2.480542	-0.270348
C	-2.384094	-0.137695	0.836842
C	-1.313359	0.826962	0.979909
C	-3.055019	-0.192930	-0.383989
C	-2.715000	-1.021651	1.862893
C	-4.061498	-1.137690	-0.588796
C	0.352361	-1.607683	-1.312062
C	3.147033	0.011310	2.018755
C	-3.709202	-1.954051	1.653487
C	-4.378929	-2.013028	0.427160
C	-0.355850	-2.809110	-0.745290
C	2.527964	-1.270647	2.516028
H	-0.321805	3.417686	-0.714973
H	0.405575	2.697194	0.715077
H	-2.189768	-0.980874	2.807243
H	-4.573056	-1.172980	-1.540978
H	-0.317351	-1.001473	-1.923600
H	1.188469	-1.920350	-1.940621
H	4.118276	-0.170271	1.555672
H	3.289540	0.717169	2.833719
H	-3.971508	-2.647395	2.440732
H	-5.153711	-2.752143	0.275990
H	-0.733272	-3.414601	-1.569022
H	0.322273	-3.427549	-0.158046
H	-1.204317	-2.530201	-0.121292
H	2.470813	-2.032281	1.739305
H	3.149175	-1.667795	3.318840
H	1.529141	-1.102538	2.917402

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	2.082791
S1	C10	1.828738
S2	P3	1.922084
P3	O5	1.592563
P3	O4	1.604097
O4	C16	1.442511
O5	C17	1.446899
O6	C12	1.216792
N7	N8	1.346889
N7	C12	1.384632
N7	C10	1.441680
N8	N9	1.243931
N9	C13	1.382881
C10	H22	1.088615
C10	H23	1.084255
C11	C14	1.394151
C11	C12	1.448276
C11	C13	1.394138
C13	C15	1.395535
C14	H24	1.081355
C14	C18	1.379006
C15	H25	1.081475
C15	C19	1.378095
C16	H26	1.090864
C16	H27	1.091753
C16	C20	1.505397
C17	H29	1.087525
C17	H28	1.091206
C17	C21	1.507959
C18	H30	1.081335
C18	C19	1.398532
C19	H31	1.081402
C20	H34	1.089523
C20	H32	1.089771
C20	H33	1.089575
C21	H36	1.090017
C21	H37	1.089499
C21	H35	1.089335

Solvation input


CPCM Dielectric	-0.03506960Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76309855	Eh
Nuclear Repulsion	2348.92808557	Eh
Electronic Energy	-4343.69118412	Eh
One Electron Energy	-7414.71435408	Eh
Two Electron Energy	3071.02316996	Eh
Potential Energy	-3983.85838093	Eh
Kinetic Energy	1989.09528238	Eh
Virial Ratio	2.00284944
Dispersion correction	-0.023470871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43674	1.05986	-2.37688
y	-16.77452	15.34971	-1.42481
z	10.49953	-9.23128	1.26825
μ [Debye]			7.74647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76309855	Eh
Final Single Point Energy	-1994.78656942
CPCM Dielectric	-0.0350696	Eh
Nuclear Repulsion	2348.92808557	Eh
Dispersion correction	-0.023470871	Eh

Report data

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