CLOMIPRAMINE_4

Title:	CLOMIPRAMINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286066
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_4
Cl	4.220614	0.738240	-1.083158
N	-0.765219	-0.126002	-0.858669
N	1.429598	-1.757153	1.034577
C	-0.401204	-1.195664	-1.781089
C	0.251345	0.749304	-0.448488
C	-2.129160	-0.155700	-0.415873
C	-1.202708	2.444733	0.871842
C	-2.260947	2.354706	-0.225599
C	0.110955	1.842724	0.444002
C	-2.884296	0.997763	-0.187515
C	0.377385	-2.410573	-1.187568
C	0.379043	-2.569781	0.330064
C	1.555725	0.490614	-0.924132
C	-2.762531	-1.396532	-0.283193
C	1.257730	2.497980	0.876588
C	-4.219508	0.871630	0.180534
C	2.666989	1.183395	-0.466238
C	-4.095275	-1.500814	0.072708
C	2.544224	2.180877	0.472699
C	-4.836905	-0.358362	0.309234
C	2.781845	-2.362157	0.945061
C	1.046475	-1.469288	2.438651
H	-1.324955	-1.552221	-2.222302
H	0.167130	-0.779459	-2.611637
H	-1.588938	1.969112	1.776986
H	-1.015558	3.487037	1.129014
H	-3.029602	3.109254	-0.067485
H	-1.806395	2.560196	-1.197909
H	1.404214	-2.424238	-1.558162
H	-0.072873	-3.318845	-1.589618
H	0.561352	-3.607379	0.608896
H	-0.574215	-2.268389	0.757687
H	1.736726	-0.253236	-1.681090
H	-2.230663	-2.315159	-0.484560
H	1.127262	3.328125	1.560303
H	-4.787956	1.776474	0.358060
H	-4.547514	-2.480062	0.157431
H	3.404447	2.720436	0.840866
H	-5.880977	-0.422095	0.583772
H	3.027345	-2.546451	-0.096996
H	2.789249	-3.296284	1.502607
H	3.505906	-1.667554	1.363370
H	1.830249	-0.877635	2.904722
H	0.917936	-2.407793	2.974034
H	0.114699	-0.908564	2.435464
H	1.482295	-0.851002	0.542939

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	1.458610
N2	C6	1.434324
N2	C5	1.402787
N3	C12	1.503452
N3	C21	1.484121
N3	C22	1.483601
N3	H46	1.032276
C4	C11	1.560279
C4	H24	1.089055
C4	H23	1.084028
C5	C9	1.418385
C5	C13	1.412291
C6	C14	1.399438
C6	C10	1.397446
C7	C8	1.527204
C7	C9	1.507041
C7	H25	1.093012
C7	H26	1.089752
C8	C10	1.493757
C8	H28	1.092808
C8	H27	1.088657
C9	C15	1.389814
C10	C16	1.390741
C11	C12	1.525961
C11	H29	1.091744
C11	H30	1.090566
C12	H31	1.089768
C12	H32	1.087382
C13	C17	1.387271
C13	H33	1.076596
C14	C18	1.383382
C14	H34	1.080420
C15	C19	1.385189
C15	H35	1.083342
C16	C20	1.382253
C16	H36	1.083232
C17	C19	1.375371
C18	C20	1.382446
C18	H37	1.081954
C19	H38	1.080118
C20	H39	1.081443
C21	H41	1.087890
C21	H42	1.087069
C21	H40	1.086332
C22	H44	1.088094
C22	H45	1.087487
C22	H43	1.087004

Total SCF energy

	Value	Units
Total Energy	-1308.01931674	Eh
Nuclear Repulsion	2033.25316857	Eh
Electronic Energy	-3341.27248531	Eh
One Electron Energy	-5802.62330803	Eh
Two Electron Energy	2461.35082273	Eh
Potential Energy	-2610.62645621	Eh
Kinetic Energy	1302.60713947	Eh
Virial Ratio	2.00415488
Dispersion correction	-0.028709544	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96951	11.71558	0.74607
y	-14.09545	11.75033	-2.34512
z	9.99476	-8.43976	1.55499
μ [Debye]			7.39930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1308.01931674	Eh
Final Single Point Energy	-1308.05074916
Nuclear Repulsion	2033.25316857	Eh
Zero point vibrational energy	0.40404948	Eh
Dispersion correction	-0.028709544	Eh


Total enthalpy	-1307.62607275	Eh
Final Gibbs free energy	-1307.69202569	Eh

Report data

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