AZELASTINE_S_4

Title:	AZELASTINE_S_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286151
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_4
Cl	4.887629	-2.668364	-0.073044
O	-2.811672	2.552309	0.146524
N	2.038814	3.697469	-0.414455
N	-1.182651	0.927328	0.010244
N	-0.784667	-0.364041	-0.025934
C	-0.033514	1.871395	0.095648
C	0.467739	1.868583	1.543179
C	1.043867	1.468775	-0.915265
C	1.450176	2.990008	1.872305
C	1.850657	2.667130	-1.416854
C	2.567457	3.209724	0.857034
C	-2.446016	1.294603	0.051655
C	2.782924	4.820545	-0.955587
C	-3.474636	0.306110	-0.003402
C	-1.657284	-1.309948	-0.062477
C	-3.074793	-1.036886	-0.065820
C	-1.119020	-2.720478	-0.099228
C	-4.832635	0.656229	0.008042
C	-4.056811	-2.033481	-0.120112
C	0.384888	-2.779744	-0.093894
C	-5.775827	-0.338510	-0.047268
C	-5.386050	-1.682815	-0.111554
C	1.086537	-2.797119	1.104441
C	1.096393	-2.752794	-1.285933
C	2.470843	-2.768074	1.119680
C	2.480947	-2.723965	-1.288780
C	3.161118	-2.722138	-0.081395
H	-0.388646	2.866386	-0.185240
H	0.926448	0.891789	1.717337
H	-0.385811	1.939592	2.223722
H	0.586994	0.977757	-1.774676
H	1.688278	0.721491	-0.453432
H	0.906644	3.933459	1.963661
H	1.882619	2.779406	2.852464
H	2.808702	2.291848	-1.811303
H	1.327518	3.127744	-2.258835
H	3.244811	3.960991	1.262940
H	3.170646	2.300508	0.727023
H	2.819043	5.628605	-0.226106
H	2.280869	5.197841	-1.847125
H	3.814191	4.557148	-1.233340
H	-1.518138	-3.213286	-0.989556
H	-1.527522	-3.261634	0.758278
H	-5.121989	1.696139	0.058575
H	-3.772912	-3.075321	-0.168207
H	-6.827314	-0.085158	-0.040822
H	-6.143167	-2.454699	-0.154049
H	0.549929	-2.829901	2.045724
H	0.567723	-2.749864	-2.232238
H	3.014482	-2.785333	2.054258
H	3.032086	-2.706224	-2.218916
H	-2.067082	3.159817	0.198896

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	1.727368
O2	C12	1.313213
O2	H52	0.962405
N3	C11	1.460836
N3	C13	1.451834
N3	C10	1.449760
N4	C6	1.489655
N4	N5	1.351789
N4	C12	1.316319
N5	C15	1.287453
C6	C7	1.531864
C6	C8	1.531273
C6	H28	1.093171
C7	C9	1.526794
C7	H30	1.093951
C7	H29	1.093102
C8	C10	1.529234
C8	H31	1.090146
C8	H32	1.089490
C9	C11	1.525571
C9	H33	1.092645
C9	H34	1.091820
C10	H35	1.101942
C10	H36	1.093056
C11	H38	1.098824
C11	H37	1.089940
C12	C14	1.427658
C13	H41	1.100017
C13	H40	1.090528
C13	H39	1.089224
C14	C16	1.402643
C14	C18	1.402453
C15	C17	1.510190
C15	C16	1.443574
C16	C19	1.400182
C17	C20	1.505085
C17	H43	1.093179
C17	H42	1.093087
C18	C21	1.371924
C18	H44	1.080598
C19	C22	1.374742
C19	H45	1.080899
C20	C23	1.388748
C20	C24	1.388497
C21	C22	1.401148
C21	H46	1.081598
C22	H47	1.082052
C23	C25	1.384695
C23	H48	1.083991
C24	C26	1.384857
C24	H49	1.083971
C25	C27	1.386063
C25	H50	1.081331
C26	C27	1.385790
C26	H51	1.081306

Total SCF energy

	Value	Units
Total Energy	-1552.93640896	Eh
Nuclear Repulsion	2610.88670906	Eh
Electronic Energy	-4163.82311802	Eh
One Electron Energy	-7284.30966450	Eh
Two Electron Energy	3120.48654648	Eh
Potential Energy	-3099.36137047	Eh
Kinetic Energy	1546.42496151	Eh
Virial Ratio	2.00421065
Dispersion correction	-0.028068871	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14549	-1.57535	-3.72084
y	26.55747	-25.40920	1.14828
z	0.62465	-0.55411	0.07054
μ [Debye]			9.89938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1552.93640896	Eh
Final Single Point Energy	-1552.96791478
Nuclear Repulsion	2610.88670906	Eh
Zero point vibrational energy	0.44128808	Eh
Dispersion correction	-0.028068871	Eh


Total enthalpy	-1552.5021834	Eh
Final Gibbs free energy	-1552.5769539	Eh

Report data

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