Azinphos-ethyl_CONF9_gas

Title:	Azinphos-ethyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387489
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_CONF9_gas
S	1.133163	1.616752	0.337555
S	2.754435	-0.367307	-1.925593
P	2.288632	-0.082624	-0.080700
O	1.493287	-1.248393	0.660156
O	3.502568	0.170773	0.932932
O	-2.377144	2.516658	0.068420
N	-1.214342	0.744832	-0.756048
N	-1.039092	-0.564458	-1.001978
N	-1.946190	-1.386185	-0.779314
C	-0.050633	1.546527	-1.039714
C	-3.407846	0.375945	0.037471
C	-2.337031	1.335544	-0.182767
C	-3.161471	-0.960009	-0.273118
C	-4.647878	0.765546	0.540846
C	-4.159667	-1.917563	-0.078388
C	1.415369	-2.581404	0.134203
C	4.743078	0.756366	0.519618
C	-5.630098	-0.183891	0.723789
C	-5.384169	-1.525422	0.414324
C	2.686525	-3.361780	0.376007
C	4.641161	2.244062	0.267768
H	0.450021	1.148993	-1.922164
H	-0.362171	2.570285	-1.226185
H	-4.822671	1.806218	0.776799
H	-3.948441	-2.949086	-0.324872
H	0.568217	-3.032158	0.649054
H	1.175637	-2.539825	-0.929546
H	5.431397	0.548343	1.338078
H	5.108806	0.240651	-0.371162
H	-6.597623	0.108083	1.109027
H	-6.163813	-2.260333	0.563479
H	3.520406	-2.945735	-0.189297
H	2.952537	-3.375246	1.432456
H	2.549007	-4.392837	0.048687
H	4.016759	2.464268	-0.597164
H	4.233318	2.770377	1.130311
H	5.636437	2.642754	0.069196

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	2.097123
S1	C10	1.817464
S2	P3	1.923966
P3	O5	1.601656
P3	O4	1.593882
O4	C16	1.435136
O5	C17	1.432694
O6	C12	1.208195
N7	C12	1.392129
N7	C10	1.441319
N7	N8	1.343665
N8	N9	1.244042
N9	C13	1.383752
C10	H22	1.089681
C10	H23	1.086236
C11	C12	1.454641
C11	C14	1.393863
C11	C13	1.393535
C13	C15	1.396862
C14	H24	1.081307
C14	C18	1.378280
C15	C19	1.376933
C15	H25	1.081393
C16	H26	1.088998
C16	C20	1.511057
C16	H27	1.091221
C17	H28	1.089465
C17	H29	1.092341
C17	C21	1.512301
C18	C19	1.398555
C18	H30	1.081555
C19	H31	1.081751
C20	H34	1.090472
C20	H33	1.089508
C20	H32	1.089963
C21	H35	1.089255
C21	H37	1.090395
C21	H36	1.089644

Total SCF energy

	Value	Units
Total Energy	-1994.74594412	Eh
Nuclear Repulsion	2242.82708444	Eh
Electronic Energy	-4237.57302856	Eh
One Electron Energy	-7202.19126857	Eh
Two Electron Energy	2964.61824001	Eh
Potential Energy	-3983.89007773	Eh
Kinetic Energy	1989.14413361	Eh
Virial Ratio	2.00281619
Dispersion correction	-0.018689153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.39731	-11.15618	-0.75886
y	-6.46373	5.81351	-0.65022
z	3.36780	-2.96943	0.39836
μ [Debye]			2.73447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74594412	Eh
Final Single Point Energy	-1994.76463327
Nuclear Repulsion	2242.82708444	Eh
Dispersion correction	-0.018689153	Eh

Report data

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