AMOXAPINE_1

Title:	AMOXAPINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286162
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_1
Cl	-1.991955	4.081694	-1.019484
O	1.576563	0.213923	1.554592
N	-1.550978	-1.303901	-0.447913
N	-3.395506	-3.127280	0.640376
N	0.741685	-1.483302	-0.495074
C	-2.762080	-0.815457	0.239489
C	-1.770739	-2.625980	-1.048464
C	-3.187653	-1.845239	1.279008
C	-2.192079	-3.629712	0.014911
C	-0.354520	-0.758984	-0.293416
C	-0.231008	0.670464	0.047007
C	0.708189	1.107492	0.976686
C	2.098787	-1.064247	-0.400126
C	-1.056674	1.603561	-0.581294
C	2.511682	-0.258278	0.652552
C	0.773195	2.442936	1.333483
C	-0.970030	2.937907	-0.240211
C	-0.070023	3.358327	0.733039
C	3.029698	-1.556788	-1.301777
C	3.846397	0.057289	0.811632
C	4.369250	-1.247366	-1.141328
C	4.776110	-0.445902	-0.084528
H	-3.545891	-0.682367	-0.507015
H	-2.558225	0.135744	0.717087
H	-0.897688	-2.949261	-1.610415
H	-2.584314	-2.506632	-1.765477
H	-2.421995	-1.876888	2.070974
H	-4.120353	-1.509947	1.731657
H	-2.399542	-4.586976	-0.462145
H	-1.362725	-3.779388	0.726511
H	-3.802637	-3.800052	1.270896
H	-1.761695	1.289283	-1.338849
H	1.495853	2.752615	2.075753
H	-0.022179	4.404591	1.002541
H	2.704060	-2.183112	-2.123217
H	4.140955	0.683268	1.642927
H	5.095629	-1.633400	-1.842990
H	5.823418	-0.207510	0.042284
H	0.621119	-2.469721	-0.653438

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	1.720420
O2	C15	1.382424
O2	C12	1.373504
N3	C6	1.475760
N3	C7	1.468622
N3	C10	1.323751
N4	C8	1.447302
N4	C9	1.446334
N4	H31	1.007935
N5	C13	1.423499
N5	C10	1.329273
N5	H39	1.006299
C6	C8	1.523865
C6	H23	1.090569
C6	H24	1.083716
C7	C9	1.521766
C7	H26	1.090988
C7	H25	1.087436
C8	H27	1.102018
C8	H28	1.089606
C9	H30	1.102998
C9	H29	1.089485
C10	C11	1.474607
C11	C14	1.395405
C11	C12	1.391901
C12	C16	1.383814
C13	C15	1.388596
C13	C19	1.386422
C14	C17	1.379972
C14	H32	1.081534
C15	C20	1.380707
C16	C18	1.381843
C16	H33	1.081249
C17	C18	1.390677
C18	H34	1.081475
C19	C21	1.384155
C19	H35	1.083091
C20	C22	1.385882
C20	H36	1.081511
C21	C22	1.387338
C21	H37	1.081193
C22	H38	1.081557

Total SCF energy

	Value	Units
Total Energy	-1357.57528325	Eh
Nuclear Repulsion	1913.43035601	Eh
Electronic Energy	-3271.00563925	Eh
One Electron Energy	-5633.56416840	Eh
Two Electron Energy	2362.55852915	Eh
Potential Energy	-2709.78080117	Eh
Kinetic Energy	1352.20551792	Eh
Virial Ratio	2.00397112
Dispersion correction	-0.019609481	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78067	2.72799	-0.05268
y	-24.25088	22.26541	-1.98546
z	2.42516	-2.49914	-0.07399
μ [Debye]			5.05192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.57528325	Eh
Final Single Point Energy	-1357.59792866
Nuclear Repulsion	1913.43035601	Eh
Zero point vibrational energy	0.32245305	Eh
Dispersion correction	-0.019609481	Eh


Total enthalpy	-1357.25737292	Eh
Final Gibbs free energy	-1357.31871073	Eh

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