CLOZAPINE_3

Title:	CLOZAPINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286056
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_3
Cl	4.907542	-2.603197	-0.456012
N	-1.735513	-0.562318	0.358286
N	-4.185593	-1.979441	0.121011
N	0.522828	-0.395955	0.934648
N	1.690083	2.255628	0.577358
C	-2.922986	-0.036083	0.989681
C	-1.709268	-2.001663	0.308103
C	-4.158503	-0.480051	0.233020
C	-2.909977	-2.498137	-0.479656
C	-0.550003	0.191665	0.346673
C	-0.538335	1.446416	-0.192304
C	-5.383083	-2.461073	-0.617794
C	0.461818	2.439227	0.253673
C	1.863780	-0.215232	0.482174
C	-1.649718	1.919424	-0.995373
C	2.381295	1.066663	0.326067
C	-0.043557	3.808500	0.324662
C	2.631859	-1.340899	0.235584
C	-1.946396	3.226460	-1.071810
C	-1.161667	4.180530	-0.318582
C	3.709783	1.179470	-0.081091
C	3.948031	-1.195364	-0.167864
C	4.491779	0.067354	-0.333476
H	-2.891416	1.050974	0.992940
H	-2.992968	-0.367858	2.037904
H	-1.715762	-2.462869	1.309291
H	-0.807757	-2.340162	-0.199389
H	-5.074515	-0.174058	0.736202
H	-4.156331	-0.090520	-0.784448
H	-2.878129	-2.132568	-1.505488
H	-2.970319	-3.585697	-0.483495
H	-5.382066	-3.548183	-0.629476
H	-5.338863	-2.078928	-1.634727
H	-6.278097	-2.093285	-0.122264
H	-2.223431	1.188705	-1.554809
H	0.587889	4.523136	0.835371
H	2.213150	-2.330419	0.370008
H	-2.756460	3.577797	-1.696796
H	4.122359	2.174559	-0.178973
H	-1.465871	5.219569	-0.312688
H	5.522007	0.176651	-0.642273
H	-4.239646	-2.347224	1.071519
H	0.370081	-1.079645	1.653984

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	1.727913
N2	C6	1.444187
N2	C7	1.440459
N2	C10	1.405012
N3	C8	1.503812
N3	C9	1.502346
N3	C12	1.487207
N3	H42	1.020613
N4	C14	1.426726
N4	C10	1.357195
N4	H43	1.004096
N5	C16	1.398055
N5	C13	1.283400
C6	C8	1.515304
C6	H25	1.101700
C6	H24	1.087520
C7	C9	1.519458
C7	H26	1.102330
C7	H27	1.088509
C8	H29	1.089486
C8	H28	1.088991
C9	H30	1.089489
C9	H31	1.089239
C10	C11	1.365662
C11	C13	1.478132
C11	C15	1.450458
C12	H33	1.087264
C12	H32	1.087173
C12	H34	1.087138
C13	C17	1.461284
C14	C16	1.391203
C14	C18	1.384875
C15	C19	1.342462
C15	H35	1.084466
C16	C21	1.394053
C17	C20	1.342512
C17	H36	1.081782
C18	C22	1.384290
C18	H37	1.082837
C19	C20	1.446859
C19	H38	1.081780
C20	H40	1.082671
C21	C23	1.382757
C21	H39	1.081666
C22	C23	1.384755
C23	H41	1.081051

Total SCF energy

	Value	Units
Total Energy	-1376.95318984	Eh
Nuclear Repulsion	2013.67536338	Eh
Electronic Energy	-3390.62855321	Eh
One Electron Energy	-5858.92965348	Eh
Two Electron Energy	2468.30110027	Eh
Potential Energy	-2748.31979615	Eh
Kinetic Energy	1371.36660632	Eh
Virial Ratio	2.00407373
Dispersion correction	-0.021865673	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-44.80152	36.80823	-7.99329
y	-2.97657	-0.55153	-3.52810
z	-0.16867	0.47592	0.30725
μ [Debye]			22.22215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1376.95318984	Eh
Final Single Point Energy	-1376.97861343
Nuclear Repulsion	2013.67536338	Eh
Zero point vibrational energy	0.36254767	Eh
Dispersion correction	-0.021865673	Eh


Total enthalpy	-1376.59589644	Eh
Final Gibbs free energy	-1376.66131182	Eh

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