Amitraz_CONF1_water

Title:	Amitraz_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344638
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_CONF1_water
N	0.000857	-0.864168	0.658291
N	2.301658	-0.816965	0.519352
N	-2.307684	-0.828867	0.517462
C	4.563980	-0.862281	-0.291112
C	-4.566589	-0.864040	-0.303456
C	3.474033	-0.127285	0.206682
C	-3.478461	-0.135624	0.207074
C	5.908679	1.175376	-0.359246
C	-5.908707	1.175826	-0.357736
C	5.749492	-0.194922	-0.567567
C	-5.750162	-0.192377	-0.578916
C	3.626938	1.240323	0.429193
C	-3.630967	1.230002	0.442995
C	4.824872	1.882258	0.146044
C	-4.826394	1.876249	0.160111
C	4.446171	-2.337166	-0.529289
C	-4.448108	-2.336129	-0.557933
C	7.220648	1.843279	-0.646834
C	-7.219371	1.848538	-0.640031
C	1.177188	-0.272866	0.282122
C	-1.182912	-0.283868	0.285578
C	0.023869	-2.129531	1.367077
H	6.585108	-0.767004	-0.957755
H	-6.584294	-0.759408	-0.979476
H	2.809825	1.809302	0.857020
H	-2.815097	1.793508	0.880356
H	4.915085	2.945271	0.336156
H	-4.916076	2.937516	0.360122
H	4.158588	-2.870344	0.378060
H	3.691173	-2.569434	-1.282157
H	5.392238	-2.752660	-0.873941
H	-4.153632	-2.878479	0.341751
H	-5.395528	-2.749550	-0.901401
H	-3.697441	-2.558769	-1.318072
H	7.989413	1.533327	0.063819
H	7.589559	1.590103	-1.641651
H	7.139080	2.928075	-0.587820
H	-7.968619	1.589875	0.111120
H	-7.120951	2.933611	-0.641113
H	-7.624233	1.548374	-1.607133
H	1.054444	0.678452	-0.237933
H	-1.063191	0.669724	-0.230693
H	-0.932706	-2.284582	1.853229
H	0.806080	-2.114804	2.120570
H	0.210672	-2.959265	0.685612

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	1.450535
N1	C21	1.370026
N1	C20	1.369268
N2	C6	1.395666
N2	C20	1.271517
N3	C7	1.395581
N3	C21	1.271183
C4	C6	1.405704
C4	C16	1.498630
C4	C10	1.388249
C5	C7	1.405437
C5	C17	1.498613
C5	C11	1.388472
C6	C12	1.394002
C7	C13	1.394221
C8	C18	1.500021
C8	C14	1.389114
C8	C10	1.395154
C9	C19	1.500024
C9	C15	1.389302
C9	C11	1.395004
C10	H23	1.085255
C11	H24	1.085241
C12	C14	1.388272
C12	H25	1.083719
C13	H26	1.083729
C13	C15	1.388058
C14	H27	1.083641
C15	H28	1.083667
C16	H31	1.089249
C16	H30	1.091229
C16	H29	1.090993
C17	H33	1.089262
C17	H34	1.091275
C17	H32	1.091005
C18	H35	1.091832
C18	H37	1.089458
C18	H36	1.090804
C19	H38	1.092020
C19	H39	1.089528
C19	H40	1.090549
C20	H41	1.091114
C21	H42	1.090966
C22	H44	1.086196
C22	H45	1.089839
C22	H43	1.084168

Solvation input


CPCM Dielectric	-0.02649578Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-902.20905006	Eh
Nuclear Repulsion	1594.59585702	Eh
Electronic Energy	-2496.80490708	Eh
One Electron Energy	-4386.58974994	Eh
Two Electron Energy	1889.78484287	Eh
Potential Energy	-1800.22693005	Eh
Kinetic Energy	898.01787999	Eh
Virial Ratio	2.00466713
Dispersion correction	-0.016858420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06163	-0.06333	-0.00169
y	-1.66124	2.44174	0.78051
z	-3.41070	2.92385	-0.48686
μ [Debye]			2.33821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.20905006	Eh
Final Single Point Energy	-902.22590848
CPCM Dielectric	-0.02649578	Eh
Nuclear Repulsion	1594.59585702	Eh
Dispersion correction	-0.016858420	Eh

Report data

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