Amitraz_CONF18_water

Title:	Amitraz_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344636
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_CONF18_water
N	-0.062313	-1.180556	0.408749
N	2.247173	-1.062942	0.313677
N	-2.360140	-1.153242	0.219858
C	4.492928	-0.840523	-0.520061
C	-3.874103	0.739070	0.672158
C	3.393831	-0.282793	0.155334
C	-3.536821	-0.434371	-0.018761
C	5.769108	1.205082	-0.129788
C	-6.003277	0.832918	-0.531997
C	5.649373	-0.083932	-0.651041
C	-5.102396	1.340939	0.395439
C	3.508115	0.998277	0.692102
C	-4.449031	-0.967235	-0.932454
C	4.677601	1.732830	0.547407
C	-5.654158	-0.342814	-1.194321
C	4.413724	-2.220153	-1.100482
C	-2.983246	1.347536	1.719000
C	7.044277	1.978071	-0.291355
C	-7.315473	1.508339	-0.800509
C	1.109888	-0.511905	0.177308
C	-1.244311	-0.553408	0.119364
C	-0.069154	-2.549598	0.885596
H	6.493464	-0.517523	-1.177577
H	-5.364097	2.243162	0.938567
H	2.683069	1.418162	1.255786
H	-4.197203	-1.888415	-1.443405
H	4.739221	2.723779	0.981538
H	-6.334560	-0.779897	-1.915989
H	4.153307	-2.963061	-0.345260
H	3.655923	-2.289032	-1.882770
H	5.366653	-2.511689	-1.540339
H	-2.484070	0.592631	2.327742
H	-2.202294	1.974992	1.286264
H	-3.563750	1.980214	2.389767
H	7.894176	1.442419	0.134740
H	7.275683	2.152194	-1.343689
H	6.986663	2.949743	0.198093
H	-7.429433	2.411863	-0.202796
H	-7.411693	1.791453	-1.850065
H	-8.156964	0.852221	-0.571595
H	0.970850	0.521539	-0.142965
H	-1.130467	0.475643	-0.220871
H	-0.239536	-3.251522	0.069659
H	-0.854785	-2.677164	1.625205
H	0.887236	-2.772631	1.345186

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	1.449726
N1	C20	1.369202
N1	C21	1.369006
N2	C20	1.271084
N2	C6	1.395897
N3	C7	1.399390
N3	C21	1.270816
C4	C10	1.388147
C4	C16	1.498846
C4	C6	1.405431
C5	C11	1.395537
C5	C17	1.503242
C5	C7	1.402887
C6	C12	1.393672
C7	C13	1.396748
C8	C10	1.395564
C8	C18	1.499891
C8	C14	1.388704
C9	C11	1.389176
C9	C19	1.500050
C9	C15	1.393881
C10	H23	1.085233
C11	H24	1.085118
C12	C14	1.388597
C12	H25	1.083856
C13	H26	1.083079
C13	C15	1.382319
C14	H27	1.083627
C15	H28	1.083879
C16	H29	1.090912
C16	H30	1.091321
C16	H31	1.089285
C17	H33	1.091260
C17	H34	1.089585
C17	H32	1.090699
C18	H37	1.089507
C18	H36	1.091455
C18	H35	1.091242
C19	H39	1.091320
C19	H38	1.089313
C19	H40	1.091329
C20	H41	1.090831
C21	H42	1.089801
C22	H45	1.084273
C22	H44	1.086513
C22	H43	1.089716

Solvation input


CPCM Dielectric	-0.02773064Eh
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	-902.20757596	Eh
Nuclear Repulsion	1604.75653550	Eh
Electronic Energy	-2506.96411145	Eh
One Electron Energy	-4406.70620878	Eh
Two Electron Energy	1899.74209733	Eh
Potential Energy	-1800.22974029	Eh
Kinetic Energy	898.02216433	Eh
Virial Ratio	2.00466070
Dispersion correction	-0.017284159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83386	-1.74829	0.08557
y	4.27412	-3.09791	1.17621
z	-0.32601	0.16934	-0.15667
μ [Debye]			3.02392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.20757596	Eh
Final Single Point Energy	-902.22486012
CPCM Dielectric	-0.02773064	Eh
Nuclear Repulsion	1604.7565355	Eh
Dispersion correction	-0.017284159	Eh

Report data

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