AMOXAPINE_5

Title:	AMOXAPINE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286158
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_5
Cl	-4.594560	-0.936913	-0.942324
O	0.717681	-1.291218	1.503081
N	-0.123289	2.036378	-0.664237
N	1.041540	4.114131	0.919347
N	1.524726	0.438220	-0.602430
C	-0.903619	2.691149	0.369175
C	0.857502	2.933414	-1.239871
C	-0.010268	3.203390	1.493295
C	1.825953	3.467729	-0.195218
C	0.297821	0.714665	-0.417056
C	-0.778182	-0.225962	-0.027477
C	-0.524056	-1.209326	0.923096
C	2.057608	-0.849953	-0.446761
C	-2.043395	-0.152518	-0.607671
C	1.692643	-1.697162	0.598691
C	-1.520769	-2.085832	1.318492
C	-3.031585	-1.035417	-0.217630
C	-2.779310	-1.996870	0.753159
C	3.070429	-1.264282	-1.307144
C	2.310951	-2.918096	0.786134
C	3.680621	-2.494243	-1.139806
C	3.307808	-3.319484	-0.087956
H	-1.467552	3.516185	-0.076032
H	-1.629306	2.003318	0.796199
H	1.432092	2.406095	-1.996053
H	0.325519	3.756897	-1.726111
H	0.517996	2.382217	1.978234
H	-0.565688	3.767151	2.241047
H	2.501762	4.219771	-0.598453
H	2.396232	2.651390	0.243841
H	1.676439	4.414986	1.655965
H	-2.248666	0.588620	-1.368461
H	-1.296823	-2.833139	2.067319
H	-3.564893	-2.676576	1.053435
H	3.368424	-0.600472	-2.108332
H	2.003751	-3.537677	1.618069
H	4.458616	-2.805135	-1.824054
H	3.794538	-4.274871	0.054828
H	0.590875	4.957599	0.564286

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	1.725623
O2	C15	1.390418
O2	C12	1.372953
N3	C6	1.451062
N3	C7	1.448440
N3	C10	1.409027
N4	C9	1.508441
N4	C8	1.505047
N4	H39	1.020101
N4	H31	1.017947
N5	C13	1.402707
N5	C10	1.271252
C6	C8	1.524504
C6	H23	1.094036
C6	H24	1.087236
C7	C9	1.521410
C7	H26	1.094331
C7	H25	1.086292
C8	H27	1.090208
C8	H28	1.088784
C9	H29	1.088524
C9	H30	1.088302
C10	C11	1.481328
C11	C14	1.393838
C11	C12	1.391105
C12	C16	1.384932
C13	C15	1.394250
C13	C19	1.392025
C14	C17	1.381362
C14	H32	1.081769
C15	C20	1.381347
C16	C18	1.382549
C16	H33	1.081370
C17	C18	1.389412
C18	H34	1.081345
C19	C21	1.383163
C19	H35	1.082288
C20	C22	1.385233
C20	H36	1.081836
C21	C22	1.387948
C21	H37	1.081723
C22	H38	1.081692

Total SCF energy

	Value	Units
Total Energy	-1357.55616863	Eh
Nuclear Repulsion	1923.45731980	Eh
Electronic Energy	-3281.01348843	Eh
One Electron Energy	-5656.02842436	Eh
Two Electron Energy	2375.01493593	Eh
Potential Energy	-2709.73998343	Eh
Kinetic Energy	1352.18381480	Eh
Virial Ratio	2.00397309
Dispersion correction	-0.020142775	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.40284	-16.91120	1.49164
y	18.95968	-13.24487	5.71481
z	3.93212	-2.52616	1.40596
μ [Debye]			15.43203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.55616863	Eh
Final Single Point Energy	-1357.57939589
Nuclear Repulsion	1923.4573198	Eh
Zero point vibrational energy	0.32364827	Eh
Dispersion correction	-0.020142775	Eh


Total enthalpy	-1357.23785146	Eh
Final Gibbs free energy	-1357.29881876	Eh

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