AZELASTINE_S_3

Title:	AZELASTINE_S_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286152
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_3
Cl	4.694719	-2.647456	-0.070789
O	-2.615065	2.719643	0.018187
N	2.371328	3.490847	-0.390213
N	-1.134317	1.019858	-0.083674
N	-0.921473	-0.310609	-0.048409
C	0.069936	1.869343	0.047285
C	0.512153	1.870328	1.514547
C	1.163744	1.372282	-0.905158
C	1.573944	2.908835	1.865286
C	2.106125	2.477916	-1.385860
C	2.767235	2.983064	0.917363
C	-2.425712	1.531983	-0.033755
C	3.250302	4.519148	-0.912708
C	-3.494276	0.509027	-0.056990
C	-1.812382	-1.248704	-0.039986
C	-3.194887	-0.861789	-0.052127
C	-1.310398	-2.669517	-0.020570
C	-4.817828	0.930971	-0.065632
C	-4.231650	-1.801638	-0.057575
C	0.194831	-2.756469	-0.028561
C	-5.832032	-0.005898	-0.074843
C	-5.539520	-1.370203	-0.069951
C	0.913192	-2.671189	1.161986
C	0.893848	-2.826672	-1.230492
C	2.297900	-2.643417	1.156019
C	2.278581	-2.802486	-1.249440
C	2.974958	-2.701572	-0.053855
H	-0.270626	2.859351	-0.248703
H	0.888666	0.867975	1.758119
H	-0.365148	2.040894	2.142048
H	0.715416	0.921434	-1.793706
H	1.749423	0.587919	-0.410204
H	1.111841	3.897492	1.882315
H	1.924789	2.703442	2.879009
H	3.030584	1.999424	-1.752065
H	1.651414	2.976878	-2.244746
H	3.495135	3.670312	1.348530
H	3.281831	2.012837	0.844566
H	3.340365	5.331114	-0.192546
H	2.826109	4.933040	-1.828107
H	4.259511	4.145569	-1.144164
H	-1.735254	-3.184896	-0.884574
H	-1.726601	-3.155271	0.865007
H	-5.024581	1.992511	-0.064835
H	-4.013567	-2.861091	-0.052401
H	-6.863717	0.320009	-0.084846
H	-6.343892	-2.093348	-0.075335
H	0.388815	-2.627351	2.109949
H	0.354731	-2.903157	-2.167721
H	2.852241	-2.581378	2.082271
H	2.818098	-2.862570	-2.184499
H	0.060690	-0.579971	-0.054843

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	1.720696
O2	C12	1.203781
N3	C11	1.457512
N3	C13	1.450172
N3	C10	1.444879
N4	C6	1.479527
N4	C12	1.390131
N4	N5	1.347846
N5	C15	1.293759
N5	H52	1.018451
C6	C8	1.533178
C6	C7	1.532454
C6	H28	1.087983
C7	C9	1.526078
C7	H29	1.098090
C7	H30	1.092020
C8	C10	1.530223
C8	H32	1.096916
C8	H31	1.092602
C9	C11	1.525782
C9	H34	1.092205
C9	H33	1.091454
C10	H35	1.103488
C10	H36	1.092433
C11	H38	1.100658
C11	H37	1.089979
C12	C14	1.479462
C13	H41	1.100743
C13	H40	1.090505
C13	H39	1.089052
C14	C16	1.403137
C14	C18	1.389209
C15	C17	1.507008
C15	C16	1.435678
C16	C19	1.399365
C17	C20	1.507760
C17	H43	1.092442
C17	H42	1.092072
C18	C21	1.380731
C18	H44	1.081487
C19	C22	1.377248
C19	H45	1.081678
C20	C23	1.393096
C20	C24	1.392189
C21	C22	1.395319
C21	H46	1.081984
C22	H47	1.081657
C23	C25	1.384999
C23	H48	1.084217
C24	C26	1.385074
C24	H49	1.083926
C25	C27	1.387654
C25	H50	1.081243
C26	C27	1.387281
C26	H51	1.081214

Total SCF energy

	Value	Units
Total Energy	-1552.93782391	Eh
Nuclear Repulsion	2615.83135058	Eh
Electronic Energy	-4168.76917449	Eh
One Electron Energy	-7293.13154209	Eh
Two Electron Energy	3124.36236760	Eh
Potential Energy	-3099.35505041	Eh
Kinetic Energy	1546.41722650	Eh
Virial Ratio	2.00421658
Dispersion correction	-0.029056206	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.69724	-3.82356	-2.12632
y	21.67830	-23.36644	-1.68815
z	0.98960	-1.03307	-0.04347
μ [Debye]			6.90180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1552.93782391	Eh
Final Single Point Energy	-1552.97007249
Nuclear Repulsion	2615.83135058	Eh
Zero point vibrational energy	0.44162781	Eh
Dispersion correction	-0.029056206	Eh


Total enthalpy	-1552.50398537	Eh
Final Gibbs free energy	-1552.57877048	Eh

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