Amitraz_CONF9_octanol

Title:	Amitraz_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344639
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Amitraz_CONF9_octanol
N	0.082076	-1.558129	-1.092810
N	1.728165	-0.202251	-0.181742
N	-2.149033	-1.156353	-0.739704
C	3.554671	0.591185	1.154614
C	-4.275737	-0.887979	0.336829
C	3.070794	0.157957	-0.091954
C	-3.172324	-0.310549	-0.313861
C	5.755903	0.965740	0.168457
C	-5.320178	1.311172	0.512055
C	4.883095	0.977805	1.257402
C	-5.318665	-0.065626	0.739168
C	3.930337	0.155053	-1.188620
C	-3.169153	1.061685	-0.556479
C	5.254927	0.550093	-1.058083
C	-4.228028	1.860367	-0.147185
C	2.649205	0.617944	2.348694
C	-4.309437	-2.362510	0.602441
C	7.182212	1.402801	0.329972
C	-6.470064	2.159208	0.969774
C	1.390806	-1.202023	-0.884658
C	-0.941494	-0.787867	-0.610030
C	-0.231376	-2.783368	-1.801038
H	5.253994	1.304625	2.223670
H	-6.166309	-0.515071	1.246630
H	3.555889	-0.130343	-2.164789
H	-2.344945	1.510384	-1.098577
H	5.897923	0.543857	-1.930531
H	-4.202030	2.923299	-0.357397
H	3.159161	1.033053	3.217569
H	1.757786	1.219955	2.163991
H	2.300761	-0.381405	2.617295
H	-4.167006	-2.940008	-0.312524
H	-3.519241	-2.668560	1.290974
H	-5.260949	-2.659376	1.042251
H	7.248525	2.425957	0.704760
H	7.716399	0.769705	1.041340
H	7.722746	1.362791	-0.615360
H	-6.490062	2.249052	2.058226
H	-6.412295	3.167668	0.560880
H	-7.428655	1.733136	0.669711
H	2.101870	-1.867662	-1.375342
H	-0.620575	0.128618	-0.117275
H	-0.890579	-2.585483	-2.644687
H	-0.718107	-3.504391	-1.144170
H	0.687715	-3.225347	-2.176599

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C22	1.449500
N1	C20	1.372193
N1	C21	1.368969
N2	C20	1.267851
N2	C6	1.393005
N3	C21	1.269152
N3	C7	1.394221
C4	C10	1.387354
C4	C16	1.498803
C4	C6	1.405616
C5	C11	1.387746
C5	C17	1.498642
C5	C7	1.405113
C6	C12	1.393377
C7	C13	1.393521
C8	C10	1.395615
C8	C18	1.500489
C8	C14	1.388575
C9	C11	1.395405
C9	C19	1.500303
C9	C15	1.388886
C10	H23	1.085381
C11	H24	1.085366
C12	H25	1.083775
C12	C14	1.388393
C13	H26	1.083753
C13	C15	1.388031
C14	H27	1.083812
C15	H28	1.083831
C16	H29	1.089640
C16	H30	1.091403
C16	H31	1.091906
C17	H32	1.091307
C17	H33	1.091858
C17	H34	1.089467
C18	H35	1.091655
C18	H37	1.089693
C18	H36	1.091884
C19	H39	1.089735
C19	H38	1.092337
C19	H40	1.091087
C20	H41	1.090623
C21	H42	1.088917
C22	H45	1.086793
C22	H43	1.088784
C22	H44	1.090072

Solvation input


CPCM Dielectric	-0.02179545Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-902.22137818	Eh
Nuclear Repulsion	1618.59638977	Eh
Electronic Energy	-2520.81776795	Eh
One Electron Energy	-4434.92063819	Eh
Two Electron Energy	1914.10287024	Eh
Potential Energy	-1800.26858943	Eh
Kinetic Energy	898.04721126	Eh
Virial Ratio	2.00464805
Dispersion correction	-0.017071390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56751	1.26843	0.70092
y	-0.11578	-0.64157	-0.75735
z	4.73652	-5.12535	-0.38883
μ [Debye]			2.80298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.22137818	Eh
Final Single Point Energy	-902.23844957
CPCM Dielectric	-0.02179545	Eh
Nuclear Repulsion	1618.59638977	Eh
Dispersion correction	-0.017071390	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License