CLOMIPRAMINE_3

Title:	CLOMIPRAMINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286067
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H24ClN2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

46
CLOMIPRAMINE_3
Cl	-4.220537	-0.738617	-1.083490
N	0.765205	0.126053	-0.858655
N	-1.429778	1.757023	1.034459
C	0.401164	1.195671	-1.781117
C	-0.251315	-0.749334	-0.448532
C	2.129120	0.155855	-0.415785
C	1.202785	-2.444621	0.871924
C	2.261078	-2.354539	-0.225460
C	-0.110898	-1.842722	0.443992
C	2.884327	-0.997550	-0.187368
C	-0.377583	2.410516	-1.187676
C	-0.379322	2.569783	0.329949
C	-1.555681	-0.490762	-0.924275
C	2.762394	1.396734	-0.283088
C	-1.257650	-2.498059	0.876517
C	4.219510	-0.871315	0.180752
C	-2.666920	-1.183623	-0.466441
C	4.095111	1.501118	0.072885
C	-2.544140	-2.181069	0.472531
C	4.836812	0.358723	0.309466
C	-2.782112	2.361823	0.944881
C	-1.046654	1.469263	2.438553
H	1.324917	1.552307	-2.222263
H	-0.167066	0.779404	-2.611706
H	1.588928	-1.968950	1.777079
H	1.015699	-3.486933	1.129109
H	3.029781	-3.109028	-0.067288
H	1.806595	-2.560082	-1.197791
H	-1.404398	2.424057	-1.558313
H	0.072595	3.318821	-1.589739
H	-0.561800	3.607364	0.608731
H	0.573967	2.268555	0.757621
H	-1.736690	0.253056	-1.681260
H	2.230471	2.315320	-0.484497
H	-1.127162	-3.328177	1.560261
H	4.788014	-1.776115	0.358322
H	4.547274	2.480401	0.157620
H	-3.404346	-2.720688	0.840651
H	5.880864	0.422535	0.584060
H	-3.027612	2.546033	-0.097192
H	-2.789669	3.295974	1.502384
H	-3.506081	1.667132	1.363201
H	-1.830353	0.877511	2.904623
H	-0.918268	2.407806	2.973907
H	-0.114794	0.908677	2.435413
H	-1.482332	0.850850	0.542848

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	1.729886
N2	C4	1.458611
N2	C6	1.434324
N2	C5	1.402789
N3	C12	1.503453
N3	C21	1.484121
N3	C22	1.483600
N3	H46	1.032276
C4	C11	1.560278
C4	H24	1.089055
C4	H23	1.084029
C5	C9	1.418384
C5	C13	1.412289
C6	C14	1.399437
C6	C10	1.397446
C7	C8	1.527203
C7	C9	1.507041
C7	H25	1.093012
C7	H26	1.089752
C8	C10	1.493757
C8	H28	1.092808
C8	H27	1.088658
C9	C15	1.389815
C10	C16	1.390741
C11	C12	1.525960
C11	H29	1.091744
C11	H30	1.090565
C12	H31	1.089767
C12	H32	1.087383
C13	C17	1.387271
C13	H33	1.076595
C14	C18	1.383383
C14	H34	1.080420
C15	C19	1.385187
C15	H35	1.083342
C16	C20	1.382253
C16	H36	1.083232
C17	C19	1.375370
C18	C20	1.382446
C18	H37	1.081955
C19	H38	1.080118
C20	H39	1.081443
C21	H41	1.087890
C21	H42	1.087069
C21	H40	1.086333
C22	H44	1.088095
C22	H45	1.087488
C22	H43	1.087003

Total SCF energy

	Value	Units
Total Energy	-1308.01931665	Eh
Nuclear Repulsion	2033.26370217	Eh
Electronic Energy	-3341.28301882	Eh
One Electron Energy	-5802.64433714	Eh
Two Electron Energy	2461.36131832	Eh
Potential Energy	-2610.62651842	Eh
Kinetic Energy	1302.60720176	Eh
Virial Ratio	2.00415483
Dispersion correction	-0.028709653	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.96803	-11.71431	-0.74628
y	14.09641	-11.75134	2.34507
z	9.99554	-8.44059	1.55495
μ [Debye]			7.39928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1308.01931665	Eh
Final Single Point Energy	-1308.05074912
Nuclear Repulsion	2033.26370217	Eh
Zero point vibrational energy	0.40404964	Eh
Dispersion correction	-0.028709653	Eh


Total enthalpy	-1307.6260726	Eh
Final Gibbs free energy	-1307.69202547	Eh

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