AMOXAPINE_2

Title:	AMOXAPINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286161
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_2
Cl	4.752723	-0.377926	-0.980961
O	-0.472261	-1.432788	1.441725
N	-0.034741	2.113857	-0.576658
N	-1.675662	3.927434	0.901981
N	-1.494416	0.295752	-0.574201
C	0.415722	2.767121	0.717937
C	-1.144925	2.906604	-1.228127
C	-0.773023	3.045909	1.610512
C	-2.252260	3.270614	-0.254812
C	-0.308815	0.648630	-0.394035
C	0.881515	-0.149077	-0.054775
C	0.740293	-1.200977	0.847928
C	-1.948410	-1.020821	-0.416566
C	2.133831	0.095170	-0.620636
C	-1.449623	-1.877925	0.564446
C	1.830658	-1.976922	1.202615
C	3.216713	-0.687247	-0.269624
C	3.070721	-1.718631	0.650537
C	-2.995065	-1.454520	-1.224449
C	-1.973952	-3.143440	0.732665
C	-3.503731	-2.731554	-1.079349
C	-2.998090	-3.572089	-0.097039
H	0.898506	3.700926	0.433475
H	1.142393	2.103356	1.179862
H	-1.516974	2.314257	-2.058821
H	-0.664318	3.812040	-1.597634
H	-1.235582	2.098281	1.925763
H	-0.398680	3.540348	2.506208
H	-2.912314	3.965179	-0.774363
H	-2.832046	2.376929	-0.003668
H	-2.389799	4.297974	1.509386
H	2.289551	0.873317	-1.358755
H	1.694568	-2.775313	1.919038
H	3.928416	-2.317427	0.924561
H	-3.395165	-0.773922	-1.964283
H	-1.580396	-3.774222	1.518154
H	-4.308113	-3.066454	-1.719710
H	-3.410117	-4.563811	0.032880
H	0.761711	2.170800	-1.207702

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	1.720758
O2	C15	1.386723
O2	C12	1.369897
N3	C6	1.518436
N3	C7	1.511743
N3	C10	1.501785
N3	H39	1.017740
N4	C9	1.449844
N4	C8	1.447018
N4	H31	1.008084
N5	C13	1.401543
N5	C10	1.250053
C6	C8	1.512457
C6	H23	1.089032
C6	H24	1.087203
C7	C9	1.518564
C7	H26	1.089648
C7	H25	1.085978
C8	H27	1.100610
C8	H28	1.089437
C9	H30	1.094485
C9	H29	1.089966
C10	C11	1.472521
C11	C14	1.395762
C11	C12	1.393309
C12	C16	1.384482
C13	C15	1.394919
C13	C19	1.391494
C14	C17	1.381311
C14	H32	1.083781
C15	C20	1.380126
C16	C18	1.381760
C16	H33	1.081300
C17	C18	1.389879
C18	H34	1.081336
C19	C21	1.382249
C19	H35	1.081965
C20	C22	1.386004
C20	H36	1.081557
C21	C22	1.388202
C21	H37	1.081319
C22	H38	1.081738

Total SCF energy

	Value	Units
Total Energy	-1357.54203831	Eh
Nuclear Repulsion	1920.87470403	Eh
Electronic Energy	-3278.41674234	Eh
One Electron Energy	-5648.69038853	Eh
Two Electron Energy	2370.27364619	Eh
Potential Energy	-2709.71365160	Eh
Kinetic Energy	1352.17161329	Eh
Virial Ratio	2.00397170
Dispersion correction	-0.020372687	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.27241	19.51531	-0.75710
y	14.34231	-12.52717	1.81514
z	2.78644	-2.96632	-0.17988
μ [Debye]			5.01983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.54203831	Eh
Final Single Point Energy	-1357.56566825
Nuclear Repulsion	1920.87470403	Eh
Zero point vibrational energy	0.32268643	Eh
Dispersion correction	-0.020372687	Eh


Total enthalpy	-1357.22495049	Eh
Final Gibbs free energy	-1357.28631776	Eh

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