AZELASTINE_S_5

Title:	AZELASTINE_S_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286150
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H25ClN3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

52
AZELASTINE_S_5
Cl	4.857078	-2.678259	0.059973
O	-2.659673	2.621362	0.128060
N	2.084011	3.709512	-0.381523
N	-1.183965	0.944350	0.047170
N	-0.797812	-0.345285	0.001227
C	-0.028784	1.889053	0.129399
C	0.618539	1.698927	1.503507
C	0.929517	1.594845	-1.027659
C	1.663440	2.755569	1.852094
C	1.722296	2.824317	-1.469477
C	2.695440	3.049544	0.767280
C	-2.440108	1.325800	0.056359
C	2.841320	4.846372	-0.868552
C	-3.481633	0.346404	-0.008672
C	-1.675222	-1.285997	-0.050216
C	-3.089434	-1.000073	-0.063946
C	-1.147203	-2.700465	-0.094406
C	-4.843352	0.687875	-0.018010
C	-4.074925	-1.994849	-0.128879
C	0.356066	-2.768704	-0.058565
C	-5.790216	-0.301461	-0.082634
C	-5.403134	-1.646858	-0.138199
C	1.031482	-2.804491	1.154270
C	1.092706	-2.729242	-1.234784
C	2.415151	-2.781820	1.199471
C	2.476993	-2.706909	-1.207478
C	3.131183	-2.724013	0.014131
H	-0.440719	2.889729	0.033323
H	1.066940	0.702139	1.519242
H	-0.159597	1.710964	2.271564
H	0.373196	1.226580	-1.891303
H	1.593905	0.783352	-0.730016
H	1.163738	3.697846	2.086824
H	2.174549	2.431180	2.761117
H	2.605894	2.473808	-2.028770
H	1.121156	3.406804	-2.172648
H	3.443418	3.719668	1.191163
H	3.238913	2.138535	0.478074
H	3.006065	5.557955	-0.060434
H	2.276535	5.355402	-1.650608
H	3.819291	4.563627	-1.287136
H	-1.530515	-3.179896	-0.999038
H	-1.575001	-3.250047	0.748244
H	-5.174489	1.718911	0.023125
H	-3.789446	-3.036440	-0.172163
H	-6.840311	-0.042897	-0.090996
H	-6.160862	-2.417383	-0.189035
H	0.474899	-2.845186	2.083566
H	0.584588	-2.709733	-2.192059
H	2.938451	-2.811783	2.145230
H	3.048074	-2.678325	-2.125208
H	-3.597680	2.826582	0.125448

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	1.727110
O2	C12	1.315990
O2	H52	0.960197
N3	C11	1.459161
N3	C13	1.450229
N3	C10	1.448465
N4	C6	1.494546
N4	N5	1.346990
N4	C12	1.312815
N5	C15	1.287414
C6	C8	1.530909
C6	C7	1.530800
C6	H28	1.086404
C7	C9	1.526376
C7	H30	1.093413
C7	H29	1.093114
C8	C10	1.528170
C8	H31	1.091326
C8	H32	1.090194
C9	C11	1.525866
C9	H34	1.092146
C9	H33	1.092102
C10	H35	1.102910
C10	H36	1.093211
C11	H38	1.099518
C11	H37	1.090052
C12	C14	1.431160
C13	H41	1.100720
C13	H40	1.090736
C13	H39	1.089287
C14	C18	1.403912
C14	C16	1.403523
C15	C17	1.510456
C15	C16	1.442892
C16	C19	1.401780
C17	C20	1.505244
C17	H42	1.093225
C17	H43	1.093211
C18	C21	1.370953
C18	H44	1.083688
C19	C22	1.373071
C19	H45	1.080872
C20	C23	1.388681
C20	C24	1.388412
C21	C22	1.401076
C21	H46	1.081492
C22	H47	1.081871
C23	C25	1.384593
C23	H48	1.083989
C24	C26	1.384736
C24	H49	1.083946
C25	C27	1.386028
C25	H50	1.081296
C26	C27	1.385852
C26	H51	1.081286

Total SCF energy

	Value	Units
Total Energy	-1552.93576113	Eh
Nuclear Repulsion	2610.47959821	Eh
Electronic Energy	-4163.41535934	Eh
One Electron Energy	-7283.90363490	Eh
Two Electron Energy	3120.48827556	Eh
Potential Energy	-3099.36015962	Eh
Kinetic Energy	1546.42439848	Eh
Virial Ratio	2.00421059
Dispersion correction	-0.027827291	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.27648	-1.66281	-4.93930
y	25.86839	-25.03141	0.83698
z	-0.31613	0.26557	-0.05055
μ [Debye]			12.73432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1552.93576113	Eh
Final Single Point Energy	-1552.96700747
Nuclear Repulsion	2610.47959821	Eh
Zero point vibrational energy	0.44108717	Eh
Dispersion correction	-0.027827291	Eh


Total enthalpy	-1552.50131839	Eh
Final Gibbs free energy	-1552.57644141	Eh

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