AMOXAPINE_PROT1_0

Title:	AMOXAPINE_PROT1_0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285444
Program:	Orca 5.0.3 - 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_PROT1_0
Cl	2.082853	3.747190	1.149558
O	-1.942157	0.426100	-1.513335
N	1.410866	-1.442505	-0.302506
N	4.034423	-2.462989	-0.190650
N	-0.854273	-1.627997	0.026884
C	1.650847	-2.846029	0.058101
C	2.501245	-0.857806	-1.111500
C	3.025683	-2.985817	0.700480
C	3.841827	-1.048726	-0.430870
C	0.218243	-0.874617	-0.186527
C	0.084030	0.591896	-0.240194
C	-0.970238	1.194207	-0.921416
C	-2.199216	-1.202971	0.221282
C	1.020391	1.393394	0.414494
C	-2.742374	-0.210207	-0.583308
C	-1.046941	2.572726	-1.017131
C	0.924503	2.767616	0.337462
C	-0.096788	3.361048	-0.396695
C	-2.997418	-1.861709	1.143863
C	-4.076387	0.128608	-0.472939
C	-4.336302	-1.528308	1.252648
C	-4.874299	-0.538390	0.442959
H	1.586736	-3.469116	-0.838183
H	0.904963	-3.169893	0.782134
H	2.293212	0.187480	-1.306725
H	2.506272	-1.393748	-2.063957
H	3.005353	-2.474322	1.675939
H	3.208841	-4.044104	0.883685
H	4.621054	-0.680729	-1.097268
H	3.876182	-0.446870	0.491301
H	4.965044	-2.666773	0.138873
H	1.817795	0.942253	0.989255
H	-1.862309	3.014336	-1.573187
H	-0.152959	4.439045	-0.462657
H	-2.570473	-2.635256	1.770292
H	-4.474888	0.901996	-1.115337
H	-4.959650	-2.043293	1.970402
H	-5.921548	-0.281173	0.525735
H	-0.734912	-2.626290	-0.028892

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	1.720709
O2	C15	1.382094
O2	C12	1.372947
N3	C7	1.478266
N3	C6	1.468846
N3	C10	1.326008
N4	C9	1.447390
N4	C8	1.443959
N4	H31	1.008052
N5	C13	1.423836
N5	C10	1.327937
N5	H39	1.006949
C6	C8	1.523931
C6	H23	1.093468
C6	H24	1.088786
C7	C9	1.515542
C7	H26	1.092901
C7	H25	1.083519
C8	H27	1.101617
C8	H28	1.089533
C9	H30	1.101731
C9	H29	1.089359
C10	C11	1.473619
C11	C14	1.395632
C11	C12	1.392237
C12	C16	1.383965
C13	C15	1.388512
C13	C19	1.386441
C14	C17	1.379715
C14	H32	1.081541
C15	C20	1.380785
C16	C18	1.381732
C16	H33	1.081223
C17	C18	1.390749
C18	H34	1.081473
C19	C21	1.384052
C19	H35	1.083084
C20	C22	1.385792
C20	H36	1.081484
C21	C22	1.387435
C21	H37	1.081177
C22	H38	1.081547

Total SCF energy

	Value	Units
Total Energy	-1357.57887447	Eh
Nuclear Repulsion	1925.93318184	Eh
Electronic Energy	-3283.51205631	Eh
One Electron Energy	-5658.29478570	Eh
Two Electron Energy	2374.78272940	Eh
Potential Energy	-2710.55709483	Eh
Kinetic Energy	1352.97822036	Eh
Virial Ratio	2.00340039
Dispersion correction	-0.019549472	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.07518	-4.88407	0.19110
y	-21.51651	19.70371	-1.81280
z	-0.93182	1.14869	0.21688
μ [Debye]			4.66598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.57887447	Eh
Final Single Point Energy	-1357.59847805
Nuclear Repulsion	1925.93318184	Eh
Zero point vibrational energy	0.32245304	Eh
Dispersion correction	-0.019549472	Eh


Total enthalpy	-1357.25788303	Eh
Final Gibbs free energy	-1357.31924851	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License