AZELASTINE_S_2

Title:	AZELASTINE_S_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286153
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_2
Cl	-5.022401	-2.515121	0.084217
O	2.808776	2.398977	0.089914
N	-2.297800	3.300588	-0.418391
N	1.157205	0.865531	-0.008195
N	0.810932	-0.440139	-0.011384
C	0.032789	1.828399	0.107000
C	-0.010100	2.429251	1.514653
C	0.089898	2.891634	-0.994870
C	-1.343501	3.095929	1.850726
C	-1.303406	3.302789	-1.473801
C	-1.906798	4.032170	0.784419
C	2.494496	1.237830	0.024344
C	-3.600429	3.682836	-0.929413
C	3.454582	0.115366	-0.037464
C	1.605057	-1.462302	-0.045047
C	3.018894	-1.216932	-0.068346
C	0.974580	-2.829758	-0.059685
C	4.813631	0.403862	-0.053422
C	3.955887	-2.255749	-0.117613
C	-0.531996	-2.801159	-0.024470
C	5.728164	-0.628878	-0.104772
C	5.299908	-1.956840	-0.136577
C	-1.266311	-2.729905	-1.205692
C	-1.212002	-2.789623	1.190804
C	-2.648193	-2.644182	-1.178723
C	-2.593516	-2.703932	1.230485
C	-3.306167	-2.627144	0.042562
H	-0.868846	1.227437	-0.051298
H	0.807940	3.146113	1.598310
H	0.181571	1.642347	2.249300
H	0.652352	2.518965	-1.851550
H	0.644745	3.750088	-0.621605
H	-2.097851	2.326680	2.033734
H	-1.219019	3.646286	2.785495
H	-1.221213	4.286598	-1.963603
H	-1.645930	2.602309	-2.240619
H	-2.793002	4.513353	1.198457
H	-1.202826	4.844745	0.557698
H	-4.354878	3.563973	-0.152602
H	-3.873138	3.032572	-1.761644
H	-3.633329	4.722430	-1.288614
H	1.371909	-3.383533	0.793875
H	1.331321	-3.346007	-0.953889
H	5.125413	1.438969	-0.025313
H	3.633158	-3.287755	-0.141287
H	6.787255	-0.407998	-0.119979
H	6.027524	-2.756217	-0.175822
H	-0.757939	-2.751575	-2.162988
H	-0.660924	-2.857992	2.121856
H	-3.215688	-2.597412	-2.097818
H	-3.118839	-2.703134	2.175473
H	-0.193080	-0.608526	0.000273

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	1.720390
O2	C12	1.204713
N3	C11	1.461111
N3	C13	1.450551
N3	C10	1.450074
N4	C6	1.484822
N4	C12	1.388529
N4	N5	1.350811
N5	C15	1.294830
N5	H52	1.018101
C6	C8	1.532269
C6	C7	1.531127
C6	H28	1.095061
C7	C9	1.528189
C7	H30	1.093463
C7	H29	1.090907
C8	C10	1.529614
C8	H31	1.090476
C8	H32	1.088175
C9	C11	1.526716
C9	H33	1.092831
C9	H34	1.091871
C10	H35	1.102063
C10	H36	1.093620
C11	H38	1.098753
C11	H37	1.090102
C12	C14	1.478347
C13	H41	1.100392
C13	H40	1.090790
C13	H39	1.089384
C14	C16	1.402068
C14	C18	1.389424
C15	C17	1.505872
C15	C16	1.435160
C16	C19	1.399830
C17	C20	1.507259
C17	H43	1.092418
C17	H42	1.092292
C18	C21	1.380420
C18	H44	1.081409
C19	C22	1.376989
C19	H45	1.081550
C20	C23	1.392688
C20	C24	1.392635
C21	C22	1.395671
C21	H46	1.081986
C22	H47	1.081651
C23	C25	1.384801
C23	H48	1.084125
C24	C26	1.384738
C24	H49	1.084075
C25	C27	1.387356
C25	H50	1.081191
C26	C27	1.387418
C26	H51	1.081188

Total SCF energy

	Value	Units
Total Energy	-1552.93607156	Eh
Nuclear Repulsion	2590.25779840	Eh
Electronic Energy	-4143.19386996	Eh
One Electron Energy	-7242.43332397	Eh
Two Electron Energy	3099.23945401	Eh
Potential Energy	-3099.35353553	Eh
Kinetic Energy	1546.41746397	Eh
Virial Ratio	2.00421530
Dispersion correction	-0.027430020	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.81031	-0.63042	2.17990
y	25.72209	-27.40161	-1.67951
z	-0.31692	0.21567	-0.10125
μ [Debye]			6.99940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1552.93607156	Eh
Nuclear Repulsion	2590.2577984	Eh
Zero point vibrational energy	0.44182918	Eh
Dispersion correction	-0.027430020	Eh

Report data

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