Amitraz_CONF15_water

Title:	Amitraz_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344637
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_CONF15_water
N	0.058951	-1.071579	0.475073
N	2.369304	-0.988229	0.545965
N	-2.235850	-0.959185	0.376677
C	3.908413	0.259295	-0.930824
C	-4.528267	-0.406416	0.831076
C	3.564408	-0.300962	0.312551
C	-3.401646	-0.291662	0.000558
C	6.080015	0.931753	-0.021535
C	-5.830394	0.929520	-0.745104
C	5.157991	0.860110	-1.062432
C	-5.711362	0.210699	0.443299
C	4.494311	-0.259527	1.350211
C	-3.513899	0.415158	-1.197129
C	5.725517	0.355797	1.193362
C	-4.709482	1.016770	-1.562908
C	2.997052	0.194813	-2.124279
C	-4.457946	-1.178472	2.113947
C	7.411689	1.595180	-0.216901
C	-7.123559	1.593662	-1.116199
C	1.256356	-0.426630	0.302206
C	-1.104930	-0.407396	0.194592
C	-0.004557	-2.435742	0.963038
H	5.424049	1.281860	-2.026521
H	-6.577484	0.119416	1.090584
H	4.241281	-0.721510	2.296512
H	-2.666224	0.466634	-1.870610
H	6.420788	0.375419	2.024292
H	-4.769688	1.547297	-2.506040
H	2.215720	0.956172	-2.094396
H	3.561680	0.356122	-3.042044
H	2.496787	-0.770977	-2.208641
H	-4.152648	-2.212757	1.946545
H	-3.737000	-0.747785	2.810867
H	-5.426960	-1.194559	2.611409
H	8.042634	1.487444	0.664662
H	7.951496	1.170057	-1.064470
H	7.301971	2.663088	-0.414422
H	-7.177259	2.608104	-0.714627
H	-7.240653	1.669796	-2.197091
H	-7.981857	1.048534	-0.723221
H	1.150702	0.604693	-0.032703
H	-0.967774	0.609709	-0.176723
H	-0.590954	-3.052808	0.286136
H	-0.460625	-2.471242	1.951411
H	0.999724	-2.837072	1.025431

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	1.450201
N1	C20	1.370993
N1	C21	1.369097
N2	C20	1.270222
N2	C6	1.398246
N3	C21	1.271458
N3	C7	1.395039
C4	C16	1.503021
C4	C6	1.406488
C4	C10	1.392747
C5	C11	1.389574
C5	C7	1.404352
C5	C17	1.498924
C6	C12	1.393978
C7	C13	1.395224
C8	C18	1.500553
C8	C10	1.392382
C8	C14	1.390456
C9	C11	1.393978
C9	C19	1.500357
C9	C15	1.390273
C10	H23	1.085416
C11	H24	1.085116
C12	H25	1.083023
C12	C14	1.385313
C13	C15	1.387498
C13	H26	1.083872
C14	H27	1.083620
C15	H28	1.083781
C16	H30	1.089549
C16	H31	1.090932
C16	H29	1.091348
C17	H32	1.091318
C17	H34	1.089365
C17	H33	1.091307
C18	H35	1.089427
C18	H37	1.091549
C18	H36	1.091098
C19	H38	1.092354
C19	H40	1.090079
C19	H39	1.089878
C20	H41	1.089474
C21	H42	1.091416
C22	H45	1.083300
C22	H43	1.087579
C22	H44	1.089100

Solvation input


CPCM Dielectric	-0.02766916Eh
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	-902.20676975	Eh
Nuclear Repulsion	1602.50853905	Eh
Electronic Energy	-2504.71530881	Eh
One Electron Energy	-4402.24377056	Eh
Two Electron Energy	1897.52846175	Eh
Potential Energy	-1800.21394450	Eh
Kinetic Energy	898.00717475	Eh
Virial Ratio	2.00467657
Dispersion correction	-0.017283077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06079	1.97790	-0.08289
y	3.30143	-2.20087	1.10056
z	-2.35052	1.78977	-0.56075
μ [Debye]			3.14665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.20676975	Eh
Final Single Point Energy	-902.22405283
CPCM Dielectric	-0.02766916	Eh
Nuclear Repulsion	1602.50853905	Eh
Dispersion correction	-0.017283077	Eh

Report data

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