Amitraz_CONF4_gas

Title:	Amitraz_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344643
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_gas
N	0.085328	-1.545508	-1.091800
N	1.728409	-0.162059	-0.217982
N	-2.143671	-1.153859	-0.731026
C	3.546347	0.624092	1.127970
C	-4.250325	-0.879762	0.379387
C	3.072044	0.190679	-0.119880
C	-3.176086	-0.311214	-0.321104
C	5.763930	0.946598	0.166568
C	-5.325826	1.305810	0.492600
C	4.879425	0.983274	1.243554
C	-5.293841	-0.058251	0.776550
C	3.941158	0.166624	-1.206524
C	-3.201559	1.048094	-0.619750
C	5.270547	0.535764	-1.062654
C	-4.261453	1.845059	-0.215368
C	2.621135	0.673429	2.305707
C	-4.243346	-2.342221	0.706755
C	7.194032	1.368236	0.338965
C	-6.495173	2.147925	0.913435
C	1.393834	-1.181795	-0.886701
C	-0.943359	-0.765736	-0.620578
C	-0.238209	-2.793795	-1.748391
H	5.245493	1.308236	2.212096
H	-6.118212	-0.498640	1.328077
H	3.568118	-0.109268	-2.185790
H	-2.398852	1.483044	-1.203172
H	5.924466	0.514114	-1.926264
H	-4.259509	2.898958	-0.466744
H	2.263277	-0.320454	2.578738
H	3.116846	1.099540	3.177048
H	1.737171	1.273701	2.088486
H	-4.078658	-2.945512	-0.186297
H	-3.443641	-2.592856	1.405855
H	-5.186069	-2.648579	1.158469
H	7.783004	1.162021	-0.553931
H	7.272653	2.437948	0.541703
H	7.667493	0.847800	1.172583
H	-6.270298	3.211350	0.839389
H	-7.369444	1.955973	0.288236
H	-6.786386	1.944100	1.944430
H	2.110686	-1.864777	-1.351047
H	-0.619642	0.166432	-0.158535
H	-0.731332	-3.481657	-1.062216
H	0.677180	-3.255159	-2.112035
H	-0.907608	-2.623226	-2.589580

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	1.447069
N1	C20	1.373514
N1	C21	1.374151
N2	C20	1.264511
N2	C6	1.392625
N3	C21	1.266328
N3	C7	1.394262
C4	C10	1.385449
C4	C16	1.498505
C4	C6	1.403545
C5	C11	1.386198
C5	C17	1.498668
C5	C7	1.402827
C6	C12	1.391666
C7	C13	1.391961
C8	C10	1.394128
C8	C18	1.500897
C8	C14	1.386794
C9	C11	1.393669
C9	C19	1.501210
C9	C15	1.387407
C10	H23	1.085210
C11	H24	1.085224
C12	H25	1.083622
C12	C14	1.387169
C13	H26	1.083467
C13	C15	1.386381
C14	H27	1.083467
C15	H28	1.083465
C16	H30	1.089282
C16	H31	1.090369
C16	H29	1.091060
C17	H32	1.090240
C17	H33	1.091369
C17	H34	1.089324
C18	H36	1.091590
C18	H35	1.089347
C18	H37	1.090843
C19	H39	1.091819
C19	H38	1.089461
C19	H40	1.090550
C20	H41	1.093599
C21	H42	1.089593
C22	H44	1.087672
C22	H45	1.088480
C22	H43	1.089569

Total SCF energy

	Value	Units
Total Energy	-902.19807619	Eh
Nuclear Repulsion	1620.20274262	Eh
Electronic Energy	-2522.40081882	Eh
One Electron Energy	-4437.27956386	Eh
Two Electron Energy	1914.87874504	Eh
Potential Energy	-1800.27902285	Eh
Kinetic Energy	898.08094665	Eh
Virial Ratio	2.00458436
Dispersion correction	-0.017127283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57959	1.00501	0.42541
y	-0.19428	-0.34764	-0.54191
z	4.90123	-5.15314	-0.25191
μ [Debye]			1.86456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.19807619	Eh
Final Single Point Energy	-902.21520348
Nuclear Repulsion	1620.20274262	Eh
Dispersion correction	-0.017127283	Eh

Report data

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