AMOXAPINE_4

Title:	AMOXAPINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286159
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H17ClN3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
AMOXAPINE_4
Cl	-2.090915	3.869036	-1.118926
O	1.902777	0.455899	1.473184
N	-1.444983	-1.341862	-0.021964
N	-3.898080	-2.706597	0.377941
N	0.827587	-1.615323	-0.177562
C	-1.537923	-2.750340	-0.342922
C	-2.297454	-0.985387	1.098039
C	-2.960239	-3.091521	-0.734434
C	-3.747192	-1.260864	0.759323
C	-0.133625	-0.808144	-0.007903
C	-0.058399	0.665661	0.121196
C	0.971378	1.246402	0.854669
C	2.170918	-1.219715	-0.239824
C	-0.997184	1.490433	-0.496263
C	2.713682	-0.226582	0.575205
C	1.043430	2.622212	1.004166
C	-0.916206	2.861323	-0.350940
C	0.095958	3.433504	0.408504
C	3.028986	-1.918558	-1.084682
C	4.064016	0.064323	0.552185
C	4.378282	-1.619071	-1.130088
C	4.899579	-0.632358	-0.305027
H	-1.199830	-3.385544	0.489146
H	-0.879572	-2.973218	-1.178685
H	-2.198586	0.073309	1.326604
H	-2.014502	-1.538652	2.007791
H	-3.274591	-2.530032	-1.612816
H	-3.086085	-4.156916	-0.918085
H	-4.406817	-1.067400	1.603143
H	-4.070119	-0.674579	-0.099659
H	-4.860702	-2.901217	0.109520
H	-1.782681	1.057384	-1.100952
H	1.847828	3.042916	1.591761
H	0.143656	4.507869	0.521100
H	2.613639	-2.706482	-1.699292
H	4.443560	0.831599	1.213647
H	5.028305	-2.167845	-1.798231
H	5.957619	-0.407976	-0.323527
H	-3.699146	-3.287150	1.193352

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.727782
O2	C15	1.389141
O2	C12	1.369292
N3	C7	1.451960
N3	C6	1.447571
N3	C10	1.415879
N4	C8	1.505022
N4	C9	1.502785
N4	H39	1.020545
N4	H31	1.018120
N5	C13	1.401756
N5	C10	1.266590
C6	C8	1.514156
C6	H23	1.100058
C6	H24	1.087014
C7	C9	1.514053
C7	H26	1.101732
C7	H25	1.087591
C8	H27	1.088872
C8	H28	1.088408
C9	H30	1.088973
C9	H29	1.088378
C10	C11	1.481360
C11	C14	1.393851
C11	C12	1.391288
C12	C16	1.385783
C13	C15	1.394696
C13	C19	1.392281
C14	C17	1.380947
C14	H32	1.081751
C15	C20	1.381506
C16	C18	1.382285
C16	H33	1.081349
C17	C18	1.388748
C18	H34	1.081302
C19	C21	1.382879
C19	H35	1.082166
C20	C22	1.385042
C20	H36	1.081803
C21	C22	1.387832
C21	H37	1.081711
C22	H38	1.081729

Total SCF energy

	Value	Units
Total Energy	-1357.55391599	Eh
Nuclear Repulsion	1900.31371077	Eh
Electronic Energy	-3257.86762676	Eh
One Electron Energy	-5610.02670314	Eh
Two Electron Energy	2352.15907638	Eh
Potential Energy	-2709.74099291	Eh
Kinetic Energy	1352.18707692	Eh
Virial Ratio	2.00396901
Dispersion correction	-0.019236994	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.39870	3.00509	-5.39361
y	-23.35372	19.47289	-3.88082
z	2.95739	-2.32571	0.63168
μ [Debye]			16.96560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.55391599	Eh
Final Single Point Energy	-1357.57627478
Nuclear Repulsion	1900.31371077	Eh
Zero point vibrational energy	0.32324164	Eh
Dispersion correction	-0.019236994	Eh


Total enthalpy	-1357.23499478	Eh
Final Gibbs free energy	-1357.29626712	Eh

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