CLOZAPINE_4

Title:	CLOZAPINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286055
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_4
Cl	5.108640	-1.640490	-0.858655
N	-2.040323	-0.402494	-1.151872
N	-3.394985	-2.328975	0.514706
N	0.131316	-0.725782	-0.496399
N	0.522637	1.242057	1.542469
C	-2.065776	-1.803835	-1.515346
C	-3.239749	-0.033459	-0.424520
C	-2.186432	-2.708698	-0.297903
C	-3.386487	-0.863622	0.845339
C	-0.816388	0.103375	-0.668830
C	-0.786976	1.571026	-0.466878
C	-3.525742	-3.170301	1.732197
C	-0.158790	2.106217	0.659774
C	1.413976	-0.357158	-0.066015
C	-1.413705	2.424825	-1.374133
C	1.630010	0.558477	0.966690
C	-0.227505	3.475685	0.894273
C	2.497225	-1.033210	-0.615834
C	-1.458974	3.787143	-1.148846
C	-0.881909	4.306489	0.002874
C	2.920420	0.772789	1.429829
C	3.777100	-0.796159	-0.151534
C	3.997462	0.097488	0.883800
H	-1.148880	-2.061796	-2.037589
H	-2.905593	-1.964915	-2.198211
H	-4.109105	-0.170486	-1.074567
H	-3.211643	1.016706	-0.144950
H	-2.297743	-3.756298	-0.574255
H	-1.317226	-2.588127	0.346882
H	-2.540568	-0.700435	1.515094
H	-4.311638	-0.641396	1.375932
H	-4.432426	-2.892213	2.264044
H	-2.656938	-2.999280	2.362999
H	-3.569205	-4.216275	1.438994
H	-1.870535	2.003549	-2.260871
H	0.252034	3.890634	1.772689
H	2.322650	-1.754507	-1.401960
H	-1.940990	4.441260	-1.862301
H	3.088463	1.485397	2.228816
H	-0.922446	5.370377	0.197180
H	4.999233	0.268040	1.252001
H	-4.214527	-2.497559	-0.068594
H	0.795382	1.720388	2.387343

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	1.727980
N2	C7	1.450466
N2	C6	1.447936
N2	C10	1.409699
N3	C8	1.505033
N3	C9	1.502215
N3	C12	1.485669
N3	H42	1.019955
N4	C14	1.402259
N4	C10	1.270975
N5	C16	1.423052
N5	C13	1.410768
N5	H43	1.008465
C6	C8	1.521677
C6	H25	1.094324
C6	H24	1.086269
C7	C9	1.524219
C7	H26	1.094129
C7	H27	1.087104
C8	H28	1.089140
C8	H29	1.088946
C9	H30	1.091229
C9	H31	1.089412
C10	C11	1.481772
C11	C13	1.396564
C11	C15	1.394587
C12	H32	1.087322
C12	H33	1.087189
C12	H34	1.087161
C13	C17	1.391098
C14	C16	1.396975
C14	C18	1.390243
C15	C19	1.381562
C15	H35	1.082807
C16	C21	1.387655
C17	C20	1.383138
C17	H36	1.083400
C18	C22	1.381972
C18	H37	1.081083
C19	C20	1.388950
C19	H38	1.081308
C20	H40	1.082246
C21	C23	1.383546
C21	H39	1.083711
C22	C23	1.385309
C23	H41	1.080835

Total SCF energy

	Value	Units
Total Energy	-1377.01505810	Eh
Nuclear Repulsion	2052.59570530	Eh
Electronic Energy	-3429.61076340	Eh
One Electron Energy	-5936.97195630	Eh
Two Electron Energy	2507.36119289	Eh
Potential Energy	-2748.42675307	Eh
Kinetic Energy	1371.41169497	Eh
Virial Ratio	2.00408584
Dispersion correction	-0.022453683	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-36.98524	30.96634	-6.01890
y	-3.80552	1.75460	-2.05092
z	6.91351	-5.47382	1.43969
μ [Debye]			16.57168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1377.0150581	Eh
Final Single Point Energy	-1377.04065127
Nuclear Repulsion	2052.5957053	Eh
Zero point vibrational energy	0.36498347	Eh
Dispersion correction	-0.022453683	Eh


Total enthalpy	-1376.65626075	Eh
Final Gibbs free energy	-1376.72018751	Eh

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