LORATADINE_3

Title:	LORATADINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285910
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_3
Cl	-4.865255	-3.731039	0.200782
O	4.821177	-1.425390	-0.549890
O	5.198961	0.755599	-0.116286
N	3.217712	0.074095	-1.005515
N	-1.109792	2.532112	1.638527
C	0.675151	0.317587	0.269840
C	1.697376	1.421714	0.362373
C	1.275125	-1.038026	0.010698
C	-0.648958	0.532523	0.315984
C	2.640485	1.386123	-0.850488
C	2.246318	-0.982465	-1.179147
C	-1.713841	-0.511361	0.216516
C	-1.202682	1.894241	0.461330
C	-2.748527	-0.468026	-0.725845
C	-2.950420	0.587972	-1.800142
C	-1.978688	1.768500	-1.880468
C	-1.873424	2.518196	-0.587114
C	-1.697473	-1.542998	1.159915
C	4.483126	-0.133105	-0.513634
C	-3.707383	-1.479605	-0.705678
C	-2.403515	3.778623	-0.367192
C	-2.648545	-2.540751	1.170462
C	-3.657790	-2.502681	0.220127
C	-2.275129	4.407749	0.870416
C	-1.614794	3.756829	1.875328
C	6.141603	-1.753863	-0.075099
C	6.166339	-1.896445	1.429144
H	1.242537	2.410636	0.428864
H	2.306252	1.276770	1.260094
H	1.836447	-1.354391	0.895371
H	0.508045	-1.785595	-0.177865
H	2.084740	1.636131	-1.759393
H	3.442144	2.108292	-0.727503
H	2.754602	-1.933399	-1.293593
H	1.686233	-0.790951	-2.099349
H	-2.940371	0.088266	-2.770635
H	-3.962911	0.983386	-1.682633
H	-2.315285	2.440903	-2.668927
H	-0.984176	1.417755	-2.163096
H	-0.913268	-1.557083	1.906621
H	-4.510266	-1.468427	-1.432418
H	-2.920625	4.287129	-1.172039
H	-2.616774	-3.333628	1.904420
H	-2.684937	5.391228	1.046859
H	-1.466937	4.160659	2.865961
H	6.375440	-2.693717	-0.570790
H	6.835493	-0.987027	-0.414665
H	7.159226	-2.211549	1.750870
H	5.940899	-0.945780	1.910585
H	5.448682	-2.647657	1.760254
H	-0.626583	2.048100	2.383857

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	1.722559
O2	C26	1.441127
O2	C19	1.336261
O3	C19	1.208346
N4	C11	1.445709
N4	C10	1.441750
N4	C19	1.373372
N5	C25	1.345746
N5	C13	1.342125
N5	H51	1.011571
C6	C7	1.507515
C6	C8	1.504929
C6	C9	1.342234
C7	C10	1.536800
C7	H29	1.094368
C7	H28	1.090535
C8	C11	1.536891
C8	H30	1.094448
C8	H31	1.087579
C9	C12	1.494511
C9	C13	1.477163
C10	H32	1.094287
C10	H33	1.085961
C11	H35	1.094141
C11	H34	1.084309
C12	C14	1.400178
C12	C18	1.398050
C13	C17	1.392282
C14	C15	1.519871
C14	C20	1.393953
C15	C16	1.531131
C15	H37	1.093297
C15	H36	1.091634
C16	C17	1.498629
C16	H39	1.091767
C16	H38	1.089537
C17	C21	1.384933
C18	C22	1.378463
C18	H40	1.082934
C20	C23	1.380673
C20	H41	1.083004
C21	C24	1.394258
C21	H42	1.083402
C22	C23	1.386781
C22	H43	1.080906
C24	C25	1.367329
C24	H44	1.079956
C25	H45	1.079951
C26	C27	1.511188
C26	H47	1.088497
C26	H46	1.087987
C27	H50	1.090406
C27	H48	1.090240
C27	H49	1.089207

Total SCF energy

	Value	Units
Total Energy	-1572.85589109	Eh
Nuclear Repulsion	2583.59813593	Eh
Electronic Energy	-4156.45402702	Eh
One Electron Energy	-7259.18660835	Eh
Two Electron Energy	3102.73258133	Eh
Potential Energy	-3139.17256926	Eh
Kinetic Energy	1566.31667816	Eh
Virial Ratio	2.00417490
Dispersion correction	-0.027711883	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.70880	-30.74575	-2.03695
y	11.67648	-8.15043	3.52605
z	-1.07893	2.10058	1.02165
μ [Debye]			10.67131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1572.85589109	Eh
Final Single Point Energy	-1572.88706082
Nuclear Repulsion	2583.59813593	Eh
Zero point vibrational energy	0.43069284	Eh
Dispersion correction	-0.027711883	Eh


Total enthalpy	-1572.43202079	Eh
Final Gibbs free energy	-1572.50675355	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License