Amitraz_CONF4_water

Title:	Amitraz_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344635
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_CONF4_water
N	0.085276	-1.561573	-1.116579
N	1.701751	-0.176275	-0.180831
N	-2.160524	-1.209364	-0.745510
C	3.536958	0.612176	1.157411
C	-4.264021	-0.888527	0.380881
C	3.046970	0.182786	-0.087938
C	-3.179509	-0.348300	-0.330542
C	5.739692	0.971887	0.165907
C	-5.297202	1.322766	0.482204
C	4.869397	0.988795	1.256479
C	-5.291024	-0.041234	0.775625
C	3.904506	0.175858	-1.186561
C	-3.182215	1.010845	-0.639888
C	5.232584	0.560046	-1.059814
C	-4.223742	1.834545	-0.235830
C	2.642728	0.645598	2.359938
C	-4.301858	-2.346114	0.728125
C	7.165084	1.413305	0.318978
C	-6.444389	2.191459	0.906238
C	1.385693	-1.183796	-0.889447
C	-0.956362	-0.807792	-0.647835
C	-0.187880	-2.818422	-1.788801
H	5.245117	1.309241	2.222806
H	-6.120634	-0.461220	1.335162
H	3.524515	-0.108513	-2.160839
H	-2.372482	1.428111	-1.227066
H	5.874486	0.546936	-1.932768
H	-4.199617	2.886563	-0.494435
H	2.266960	-0.346089	2.616678
H	3.174509	1.031003	3.228982
H	1.769716	1.279186	2.196130
H	-4.241205	-2.975778	-0.160698
H	-3.470040	-2.632977	1.373458
H	-5.224320	-2.596777	1.250351
H	7.752223	1.182885	-0.569316
H	7.233151	2.490244	0.485579
H	7.645319	0.930343	1.170978
H	-6.208689	3.248864	0.790996
H	-7.337964	1.989331	0.312149
H	-6.712736	2.020805	1.949509
H	2.112525	-1.840447	-1.367771
H	-0.658805	0.132347	-0.188375
H	-0.595468	-3.556017	-1.099294
H	0.736207	-3.209249	-2.203722
H	-0.894753	-2.672935	-2.601572

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	1.451264
N1	C20	1.373095
N1	C21	1.368545
N2	C20	1.271663
N2	C6	1.395410
N3	C21	1.273109
N3	C7	1.397126
C4	C10	1.388182
C4	C16	1.498945
C4	C6	1.405474
C5	C11	1.388691
C5	C17	1.498856
C5	C7	1.405039
C6	C12	1.393696
C7	C13	1.393907
C8	C10	1.395366
C8	C18	1.500008
C8	C14	1.388943
C9	C11	1.395217
C9	C19	1.500157
C9	C15	1.389175
C10	H23	1.085191
C11	H24	1.085229
C12	H25	1.083733
C12	C14	1.388329
C13	H26	1.083770
C13	C15	1.387992
C14	H27	1.083632
C15	H28	1.083605
C16	H30	1.089296
C16	H31	1.091062
C16	H29	1.091128
C17	H32	1.090945
C17	H33	1.091177
C17	H34	1.089260
C18	H36	1.091873
C18	H35	1.089446
C18	H37	1.090771
C19	H39	1.091913
C19	H38	1.089468
C19	H40	1.090664
C20	H41	1.090078
C21	H42	1.087890
C22	H44	1.085745
C22	H45	1.086937
C22	H43	1.088850

Solvation input


CPCM Dielectric	-0.02562096Eh
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	-902.20667305	Eh
Nuclear Repulsion	1618.43982301	Eh
Electronic Energy	-2520.64649607	Eh
One Electron Energy	-4434.71491040	Eh
Two Electron Energy	1914.06841433	Eh
Potential Energy	-1800.23299436	Eh
Kinetic Energy	898.02632131	Eh
Virial Ratio	2.00465504
Dispersion correction	-0.017002857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39627	1.17304	0.77676
y	0.01493	-0.77653	-0.76160
z	4.87963	-5.32394	-0.44431
μ [Debye]			2.98681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.20667305	Eh
Final Single Point Energy	-902.22367591
CPCM Dielectric	-0.02562096	Eh
Nuclear Repulsion	1618.43982301	Eh
Dispersion correction	-0.017002857	Eh

Report data

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