Azinphos-ethyl_CONF21_water

Title:	Azinphos-ethyl_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387432
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_CONF21_water
S	1.651599	1.961013	-0.711822
S	3.690304	-0.336373	0.498399
P	1.982891	-0.060819	-0.343179
O	1.753317	-0.702421	-1.786734
O	0.695894	-0.572069	0.467510
O	-1.251685	2.744220	0.533025
N	-0.975842	1.241016	-1.137128
N	-1.249934	0.089174	-1.778220
N	-2.068529	-0.722805	-1.310842
C	0.113395	1.981223	-1.717454
C	-2.461029	0.697742	0.616249
C	-1.540526	1.663692	0.053281
C	-2.684742	-0.479023	-0.098416
C	-3.085141	0.901697	1.846898
C	-3.544079	-1.455518	0.408731
C	2.156035	-2.058299	-2.095943
C	0.697237	-0.825055	1.887081
C	-3.923472	-0.071770	2.347193
C	-4.153330	-1.248740	1.626771
C	1.308469	-3.104584	-1.414845
C	0.766862	0.430567	2.719892
H	0.306860	1.577140	-2.705988
H	-0.138030	3.035993	-1.815017
H	-2.907410	1.811541	2.403668
H	-3.712992	-2.362384	-0.156373
H	2.059808	-2.126356	-3.177570
H	3.211386	-2.180688	-1.843864
H	-0.235056	-1.357959	2.067688
H	1.521741	-1.497381	2.129311
H	-4.407458	0.073247	3.303304
H	-4.814212	-2.003400	2.031047
H	1.485127	-3.151030	-0.340395
H	0.245783	-2.939711	-1.590788
H	1.566576	-4.079427	-1.829511
H	0.690247	0.150513	3.770977
H	1.711956	0.957395	2.588992
H	-0.049299	1.116357	2.498593

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	1.837873
S1	P3	2.081696
S2	P3	1.923394
P3	O4	1.596311
P3	O5	1.604666
O4	C16	1.447825
O5	C17	1.441938
O6	C12	1.217014
N7	C10	1.439139
N7	N8	1.346427
N7	C12	1.383689
N8	N9	1.244126
N9	C13	1.381711
C10	H22	1.085316
C10	H23	1.088702
C11	C14	1.394851
C11	C12	1.448212
C11	C13	1.394837
C13	C15	1.396138
C14	H24	1.081387
C14	C18	1.378670
C15	C19	1.377521
C15	H25	1.081795
C16	H27	1.091920
C16	H26	1.088030
C16	C20	1.508965
C17	H29	1.091102
C17	C21	1.508313
C17	H28	1.088933
C18	C19	1.398964
C18	H30	1.081398
C19	H31	1.081534
C20	H33	1.089697
C20	H32	1.089866
C20	H34	1.090360
C21	H36	1.089901
C21	H35	1.090449
C21	H37	1.088761

Solvation input


CPCM Dielectric	-0.03397940Eh
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	-1994.75995430	Eh
Nuclear Repulsion	2369.31136999	Eh
Electronic Energy	-4364.07132429	Eh
One Electron Energy	-7455.57104261	Eh
Two Electron Energy	3091.49971832	Eh
Potential Energy	-3983.83319588	Eh
Kinetic Energy	1989.07324158	Eh
Virial Ratio	2.00285898
Dispersion correction	-0.023920027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84828	2.35106	-2.49721
y	-13.21630	11.46502	-1.75127
z	7.47062	-6.93201	0.53861
μ [Debye]			7.87266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7599543	Eh
Final Single Point Energy	-1994.78387433
CPCM Dielectric	-0.0339794	Eh
Nuclear Repulsion	2369.31136999	Eh
Dispersion correction	-0.023920027	Eh

Report data

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