Amitraz_CONF8_octanol

Title:	Amitraz_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344640
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_CONF8_octanol
N	0.070057	-1.167971	1.481138
N	1.727872	-0.135741	0.226615
N	-2.160150	-0.880904	1.025341
C	3.583053	0.238001	-1.251774
C	-4.314414	-0.947972	-0.026337
C	3.073274	0.186453	0.056507
C	-3.181652	-0.211677	0.350438
C	5.772918	0.871564	-0.375256
C	-5.314559	1.068902	-0.972801
C	4.918735	0.571289	-1.436020
C	-5.349986	-0.293193	-0.685749
C	3.914213	0.503795	1.122719
C	-3.144371	1.158966	0.084026
C	5.244490	0.835647	0.909420
C	-4.191682	1.786437	-0.569753
C	2.706607	-0.083113	-2.423651
C	-4.396970	-2.417267	0.257835
C	7.200244	1.258958	-0.624778
C	-6.455785	1.750956	-1.667460
C	1.382012	-0.883339	1.191249
C	-0.950331	-0.583313	0.778855
C	-0.252981	-2.106404	2.539343
H	5.308640	0.598905	-2.448564
H	-6.218897	-0.870414	-0.984588
H	3.521607	0.517044	2.132823
H	-2.298410	1.750074	0.415189
H	5.871728	1.078868	1.759376
H	-4.135176	2.852751	-0.757960
H	1.797596	0.520514	-2.426402
H	3.229326	0.096739	-3.362924
H	2.388147	-1.127606	-2.420007
H	-5.383051	-2.809095	0.009227
H	-3.663008	-2.984082	-0.318826
H	-4.204407	-2.636770	1.309190
H	7.814099	1.125451	0.266087
H	7.644006	0.667386	-1.426514
H	7.283277	2.307767	-0.919901
H	-6.969125	2.448621	-1.002215
H	-6.114951	2.328114	-2.528780
H	-7.196165	1.034190	-2.022322
H	2.086638	-1.370446	1.867041
H	-0.626817	0.123956	0.017089
H	-0.757825	-2.986591	2.142484
H	-0.898657	-1.643804	3.284201
H	0.664001	-2.425983	3.027801

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	1.450796
N1	C20	1.373418
N1	C21	1.369751
N2	C20	1.268480
N2	C6	1.393862
N3	C7	1.395287
N3	C21	1.270031
C4	C6	1.405038
C4	C16	1.498188
C4	C10	1.388911
C5	C7	1.402583
C5	C17	1.498799
C5	C11	1.391391
C6	C12	1.394522
C7	C13	1.396792
C8	C18	1.499865
C8	C14	1.389575
C8	C10	1.394638
C9	C19	1.500049
C9	C15	1.392177
C9	C11	1.392464
C10	H23	1.085373
C11	H24	1.085124
C12	H25	1.083801
C12	C14	1.387537
C13	H26	1.083849
C13	C15	1.384921
C14	H27	1.083978
C15	H28	1.084270
C16	H31	1.091969
C16	H30	1.089870
C16	H29	1.091180
C17	H34	1.091150
C17	H33	1.092024
C17	H32	1.089812
C18	H35	1.090084
C18	H37	1.092700
C18	H36	1.090717
C19	H39	1.091399
C19	H38	1.092156
C19	H40	1.089882
C20	H41	1.091085
C21	H42	1.088659
C22	H45	1.087004
C22	H44	1.088903
C22	H43	1.089538

Solvation input


CPCM Dielectric	-0.02193468Eh
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	-902.22126775	Eh
Nuclear Repulsion	1617.42687427	Eh
Electronic Energy	-2519.64814202	Eh
One Electron Energy	-4432.59150502	Eh
Two Electron Energy	1912.94336299	Eh
Potential Energy	-1800.24578117	Eh
Kinetic Energy	898.02451342	Eh
Virial Ratio	2.00467332
Dispersion correction	-0.017040623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58404	1.27603	0.69199
y	-1.36424	0.81773	-0.54651
z	-4.16914	4.79338	0.62423
μ [Debye]			2.74607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.22126775	Eh
Final Single Point Energy	-902.23830837
CPCM Dielectric	-0.02193468	Eh
Nuclear Repulsion	1617.42687427	Eh
Dispersion correction	-0.017040623	Eh

Report data

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