CLOZAPINE_2

Title:	CLOZAPINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286057
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H20ClN4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
CLOZAPINE_2
Cl	5.728290	-1.066682	-0.793245
N	-1.509419	-1.703958	-0.299703
N	-4.268850	-1.215378	0.443116
N	0.688307	-1.226851	-0.179028
N	0.679817	1.085686	1.446383
C	-2.037273	-1.852445	1.114935
C	-2.637334	-1.730250	-1.299212
C	-3.204300	-0.930925	1.381188
C	-3.838469	-0.890468	-0.899215
C	-0.418746	-0.664071	-0.356366
C	-0.739870	0.769132	-0.479196
C	-5.505658	-0.536980	0.789901
C	-0.207684	1.624429	0.491763
C	1.877769	-0.520755	0.056717
C	-1.486580	1.305759	-1.527342
C	1.897837	0.591616	0.902075
C	-0.549848	2.971118	0.479753
C	3.060529	-1.040416	-0.453218
C	-1.795520	2.651389	-1.552684
C	-1.356361	3.474890	-0.524230
C	3.119337	1.166525	1.222073
C	4.262996	-0.435140	-0.142851
C	4.299111	0.660608	0.707416
H	-1.197693	-1.675474	1.782937
H	-2.364186	-2.888058	1.201453
H	-2.939818	-2.776026	-1.345337
H	-2.232309	-1.447708	-2.268137
H	-3.549974	-1.136207	2.394796
H	-2.885678	0.124306	1.353908
H	-3.629836	0.181909	-1.007895
H	-4.635392	-1.136321	-1.602759
H	-6.287399	-0.820971	0.086693
H	-5.405050	0.558298	0.775227
H	-5.821942	-0.842160	1.786270
H	-1.819013	0.676118	-2.340517
H	-0.156261	3.628315	1.245352
H	3.029862	-1.921236	-1.079082
H	-2.373657	3.058357	-2.370581
H	3.149661	2.026668	1.879847
H	-1.611920	4.526321	-0.526587
H	5.246495	1.115108	0.961441
H	0.850992	1.724579	2.207486
H	-0.946852	-2.539329	-0.463497

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	C22	1.723062
N2	C6	1.517194
N2	C10	1.508026
N2	C7	1.507283
N2	H43	1.020370
N3	C12	1.452645
N3	C8	1.447121
N3	C9	1.446598
N4	C14	1.403199
N4	C10	1.254487
N5	C16	1.422656
N5	C13	1.410391
N5	H42	1.008347
C6	C8	1.510643
C6	H25	1.089427
C6	H24	1.087401
C7	C9	1.519196
C7	H26	1.089620
C7	H27	1.087516
C8	H29	1.102623
C8	H28	1.090428
C9	H30	1.097876
C9	H31	1.091102
C10	C11	1.473865
C11	C13	1.399113
C11	C15	1.394329
C12	H33	1.099987
C12	H32	1.089161
C12	H34	1.089000
C13	C17	1.389529
C14	C16	1.397284
C14	C18	1.388885
C15	C19	1.380872
C15	H35	1.080839
C16	C21	1.387437
C17	C20	1.382835
C17	H36	1.083033
C18	C22	1.381526
C18	H37	1.080967
C19	C20	1.388788
C19	H38	1.081120
C20	H40	1.082046
C21	C23	1.383001
C21	H39	1.083251
C22	C23	1.387416
C23	H41	1.081034

Total SCF energy

	Value	Units
Total Energy	-1376.98732781	Eh
Nuclear Repulsion	2053.46171608	Eh
Electronic Energy	-3430.44904389	Eh
One Electron Energy	-5936.73831778	Eh
Two Electron Energy	2506.28927389	Eh
Potential Energy	-2748.39010827	Eh
Kinetic Energy	1371.40278045	Eh
Virial Ratio	2.00407214
Dispersion correction	-0.023536371	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-43.34213	40.10867	-3.23346
y	1.86717	-2.00669	-0.13952
z	3.93659	-3.76788	0.16870
μ [Debye]			8.23762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1376.98732781	Eh
Final Single Point Energy	-1377.01399655
Nuclear Repulsion	2053.46171608	Eh
Zero point vibrational energy	0.3638446	Eh
Dispersion correction	-0.023536371	Eh


Total enthalpy	-1376.63056755	Eh
Final Gibbs free energy	-1376.69505333	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License