AZELASTINE_S_6

Title:	AZELASTINE_S_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286149
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H25ClN3O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

52
AZELASTINE_S_6
Cl	4.555828	-2.557141	0.073785
O	-2.533180	2.813442	0.026916
N	2.607055	3.315708	-0.401699
N	-1.158040	1.014602	0.001427
N	-0.900416	-0.307752	0.006430
C	0.046159	1.827267	0.098028
C	0.626028	1.678981	1.508042
C	1.042107	1.380838	-0.981092
C	1.802933	2.587434	1.844328
C	2.002141	2.446986	-1.476125
C	2.968383	2.585683	0.868153
C	-2.405974	1.602914	-0.005848
C	3.753070	4.090315	-0.949833
C	-3.512171	0.636356	-0.058673
C	-1.856458	-1.158705	-0.027277
C	-3.246258	-0.738125	-0.066990
C	-1.449510	-2.618061	-0.020120
C	-4.824537	1.104465	-0.092680
C	-4.316881	-1.636987	-0.110694
C	0.048310	-2.762129	0.006674
C	-5.868162	0.206301	-0.137250
C	-5.611566	-1.165544	-0.145834
C	0.739189	-2.736517	1.211634
C	0.776734	-2.793143	-1.175193
C	2.123222	-2.691265	1.243087
C	2.161817	-2.750010	-1.164717
C	2.825540	-2.675579	0.048757
H	-0.297473	2.850989	-0.074339
H	0.917138	0.632505	1.631585
H	-0.168714	1.875333	2.228654
H	0.489132	1.052310	-1.861389
H	1.582526	0.499486	-0.633423
H	1.462628	3.622221	1.970731
H	2.202326	2.296311	2.816503
H	2.838908	1.988997	-2.002742
H	1.509028	3.138020	-2.159977
H	3.816700	3.115346	1.297118
H	3.297883	1.584640	0.590706
H	4.064556	4.832591	-0.219489
H	3.445842	4.580541	-1.870434
H	4.569988	3.401546	-1.151728
H	-1.867145	-3.108228	-0.902882
H	-1.900148	-3.106750	0.847366
H	-4.994337	2.172617	-0.082777
H	-4.133468	-2.703112	-0.116661
H	-6.889186	0.563069	-0.164876
H	-6.436066	-1.865692	-0.179715
H	0.189573	-2.726728	2.145623
H	0.257222	-2.829488	-2.125613
H	2.655533	-2.666705	2.184372
H	2.723851	-2.772028	-2.088619
H	1.890548	3.989859	-0.136845

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	C27	1.734517
O2	C12	1.217634
N3	C11	1.508648
N3	C10	1.508307
N3	C13	1.487890
N3	H52	1.018828
N4	C6	1.455971
N4	C12	1.379675
N4	N5	1.347225
N5	C15	1.280341
C6	C8	1.534833
C6	C7	1.531789
C6	H28	1.093526
C7	C9	1.524297
C7	H29	1.093215
C7	H30	1.090619
C8	C10	1.517694
C8	H32	1.090737
C8	H31	1.090245
C9	C11	1.520261
C9	H33	1.096617
C9	H34	1.090592
C10	H36	1.090111
C10	H35	1.089614
C11	H38	1.089786
C11	H37	1.088208
C12	C14	1.469931
C13	H41	1.087437
C13	H40	1.087298
C13	H39	1.086922
C14	C16	1.399992
C14	C18	1.393767
C15	C17	1.515050
C15	C16	1.452587
C16	C19	1.398605
C17	C20	1.504971
C17	H43	1.092897
C17	H42	1.092681
C18	C21	1.377620
C18	H44	1.081609
C19	C22	1.378297
C19	H45	1.081803
C20	C23	1.389208
C20	C24	1.388659
C21	C22	1.395663
C21	H46	1.081913
C22	H47	1.082199
C23	C25	1.385130
C23	H48	1.083748
C24	C26	1.385794
C24	H49	1.083749
C25	C27	1.385612
C25	H50	1.081654
C26	C27	1.385131
C26	H51	1.081648

Total SCF energy

	Value	Units
Total Energy	-1552.95733179	Eh
Nuclear Repulsion	2618.92721322	Eh
Electronic Energy	-4171.88454501	Eh
One Electron Energy	-7302.18296762	Eh
Two Electron Energy	3130.29842261	Eh
Potential Energy	-3099.39303239	Eh
Kinetic Energy	1546.43570060	Eh
Virial Ratio	2.00421720
Dispersion correction	-0.029145844	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.74513	-2.20539	2.53974
y	23.32809	-19.59973	3.72836
z	-0.29896	-0.20628	-0.50524
μ [Debye]			11.53825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1552.95733179	Eh
Nuclear Repulsion	2618.92721322	Eh
Zero point vibrational energy	0.44413868	Eh
Dispersion correction	-0.029145844	Eh

Report data

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