LORATADINE_2

Title:	LORATADINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285911
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H24ClN2O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

51
LORATADINE_2
Cl	-4.575356	4.070541	-0.216465
O	4.973284	1.039002	0.221424
O	5.322045	-1.110721	-0.126783
N	3.235314	-0.344578	0.495820
N	-1.376537	-2.607891	-1.568592
C	0.509387	-0.453751	-0.396256
C	1.448782	-1.611874	-0.617944
C	1.221451	0.865877	-0.238306
C	-0.817312	-0.603259	-0.330539
C	2.551309	-1.642814	0.435691
C	2.328569	0.776161	0.808253
C	-1.768966	0.539189	-0.223522
C	-1.459251	-1.949100	-0.417905
C	-2.769945	0.632526	0.751277
C	-3.050808	-0.378188	1.847748
C	-2.146171	-1.603593	1.960822
C	-2.125451	-2.432623	0.708480
C	-1.693103	1.527926	-1.209481
C	4.491423	-0.153530	0.197875
C	-3.616074	1.740244	0.730761
C	-2.747890	-3.666166	0.598701
C	-2.540712	2.615452	-1.228534
C	-3.501504	2.718690	-0.235563
C	-2.686194	-4.355024	-0.601633
C	-1.986190	-3.787704	-1.652725
C	6.392241	1.278946	-0.089127
C	6.616062	2.760748	0.022457
H	0.924004	-2.563482	-0.601189
H	1.906963	-1.525258	-1.608851
H	1.664977	1.175913	-1.190553
H	0.535609	1.653377	0.066304
H	2.135522	-1.829199	1.427513
H	3.250933	-2.454352	0.233887
H	2.905444	1.692529	0.863037
H	1.909030	0.572569	1.795102
H	-3.039914	0.149957	2.803961
H	-4.079387	-0.723695	1.711272
H	-2.496964	-2.209979	2.796611
H	-1.128186	-1.290229	2.208436
H	-0.960131	1.419966	-1.999057
H	-4.387253	1.834333	1.485316
H	-3.275981	-4.085803	1.447155
H	-2.469970	3.365596	-2.003602
H	-3.167321	-5.316093	-0.721117
H	-1.907501	-4.298442	-2.605741
H	6.983680	0.710173	0.626009
H	6.575721	0.901722	-1.093416
H	7.661263	2.972792	-0.200939
H	5.998554	3.307522	-0.688255
H	6.404198	3.117253	1.029113
H	4.914188	-1.981751	-0.128523

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	C23	1.726564
O2	C26	1.472228
O2	C19	1.286420
O3	C19	1.308262
O3	H51	0.961792
N4	C11	1.475079
N4	C10	1.468637
N4	C19	1.305021
N5	C25	1.330682
N5	C13	1.328506
C6	C8	1.507780
C6	C7	1.507600
C6	C9	1.336713
C7	C10	1.525343
C7	H29	1.095139
C7	H28	1.086844
C8	C11	1.526121
C8	H30	1.095268
C8	H31	1.087806
C9	C13	1.493655
C9	C12	1.490733
C10	H32	1.091480
C10	H33	1.090318
C11	H35	1.091482
C11	H34	1.084212
C12	C14	1.400323
C12	C18	1.398382
C13	C17	1.395120
C14	C15	1.517457
C14	C20	1.394057
C15	C16	1.527341
C15	H37	1.093607
C15	H36	1.092428
C16	C17	1.502025
C16	H39	1.093528
C16	H38	1.090552
C17	C21	1.386041
C18	C22	1.378955
C18	H40	1.082744
C20	C23	1.379951
C20	H41	1.083016
C21	C24	1.385328
C21	H42	1.083905
C22	C23	1.385558
C22	H43	1.080949
C24	C25	1.384432
C24	H44	1.081394
C25	H45	1.084106
C26	C27	1.502759
C26	H46	1.088450
C26	H47	1.088375
C27	H48	1.089639
C27	H49	1.088756
C27	H50	1.088733

Total SCF energy

	Value	Units
Total Energy	-1572.82802308	Eh
Nuclear Repulsion	2557.48654479	Eh
Electronic Energy	-4130.31456787	Eh
One Electron Energy	-7207.83267810	Eh
Two Electron Energy	3077.51811023	Eh
Potential Energy	-3139.12173975	Eh
Kinetic Energy	1566.29371667	Eh
Virial Ratio	2.00417183
Dispersion correction	-0.026622413	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.30611	-27.01483	6.29127
y	-11.10947	9.79573	-1.31374
z	5.90036	-4.82791	1.07244
μ [Debye]			16.56195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1572.82802308	Eh
Final Single Point Energy	-1572.85806296
Nuclear Repulsion	2557.48654479	Eh
Zero point vibrational energy	0.42901207	Eh
Dispersion correction	-0.026622413	Eh


Total enthalpy	-1572.40431676	Eh
Final Gibbs free energy	-1572.47962977	Eh

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