LORATADINE_1

Title:	LORATADINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285912
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_1
Cl	-4.610577	4.048216	-0.212972
O	4.988531	1.042614	0.220203
O	5.205926	-1.207218	-0.095748
N	3.222683	-0.318807	0.451007
N	-1.404183	-2.617788	-1.561679
C	0.499948	-0.451226	-0.430652
C	1.445549	-1.603830	-0.651441
C	1.205584	0.874175	-0.293406
C	-0.825084	-0.603904	-0.346743
C	2.558713	-1.632783	0.390291
C	2.318524	0.803718	0.748956
C	-1.780932	0.534835	-0.234411
C	-1.464709	-1.951970	-0.413865
C	-2.764002	0.632610	0.757906
C	-3.016548	-0.368107	1.870538
C	-2.106943	-1.590813	1.974547
C	-2.108285	-2.429332	0.728344
C	-1.729945	1.513415	-1.231833
C	4.481799	-0.152742	0.189439
C	-3.618053	1.734440	0.741348
C	-2.729491	-3.664996	0.639467
C	-2.584577	2.595688	-1.246596
C	-3.527594	2.703052	-0.237297
C	-2.688700	-4.362296	-0.556900
C	-2.011484	-3.800004	-1.625356
C	6.404057	1.271245	-0.044356
C	6.650300	2.750573	0.079969
H	0.927145	-2.558743	-0.627772
H	1.894436	-1.519809	-1.646610
H	1.642729	1.172380	-1.252401
H	0.518623	1.663272	0.004554
H	2.151751	-1.822721	1.385252
H	3.295214	-2.397781	0.169182
H	2.891108	1.724169	0.787061
H	1.902209	0.614256	1.740036
H	-2.983972	0.169483	2.821090
H	-4.047393	-0.716735	1.761978
H	-2.439980	-2.191560	2.821661
H	-1.085065	-1.273298	2.199398
H	-1.010927	1.401030	-2.033582
H	-4.376140	1.831361	1.508715
H	-3.239878	-4.080108	1.500925
H	-2.533110	3.337931	-2.030743
H	-3.168674	-5.325843	-0.660144
H	-1.949896	-4.317143	-2.576222
H	6.983167	0.709715	0.692846
H	6.623203	0.917812	-1.055083
H	7.703754	2.950610	-0.112047
H	6.057261	3.304723	-0.645171
H	6.410945	3.100434	1.082411
H	6.125815	-0.994417	-0.278003

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	1.727110
O2	C26	1.458073
O2	C19	1.298692
O3	C19	1.310577
O3	H51	0.961612
N4	C10	1.473457
N4	C11	1.471849
N4	C19	1.296676
N5	C25	1.330603
N5	C13	1.328328
C6	C8	1.507795
C6	C7	1.507118
C6	C9	1.336436
C7	C10	1.524853
C7	H29	1.094952
C7	H28	1.086813
C8	C11	1.526472
C8	H30	1.095305
C8	H31	1.087828
C9	C13	1.493622
C9	C12	1.490970
C10	H32	1.091624
C10	H33	1.084687
C11	H35	1.091537
C11	H34	1.084682
C12	C14	1.400243
C12	C18	1.398238
C13	C17	1.395244
C14	C15	1.517618
C14	C20	1.394169
C15	C16	1.527485
C15	H37	1.093603
C15	H36	1.092526
C16	C17	1.502045
C16	H39	1.093439
C16	H38	1.090602
C17	C21	1.385879
C18	C22	1.379104
C18	H40	1.082783
C20	C23	1.379905
C20	H41	1.083024
C21	C24	1.385347
C21	H42	1.083939
C22	C23	1.385458
C22	H43	1.080953
C24	C25	1.384338
C24	H44	1.081414
C25	H45	1.084146
C26	C27	1.504827
C26	H47	1.092936
C26	H46	1.092772
C27	H48	1.089335
C27	H49	1.088396
C27	H50	1.088386

Total SCF energy

	Value	Units
Total Energy	-1572.82713544	Eh
Nuclear Repulsion	2556.84294355	Eh
Electronic Energy	-4129.67007899	Eh
One Electron Energy	-7206.98873790	Eh
Two Electron Energy	3077.31865891	Eh
Potential Energy	-3139.11788862	Eh
Kinetic Energy	1566.29075319	Eh
Virial Ratio	2.00417316
Dispersion correction	-0.026487015	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.83481	-27.42693	7.40788
y	-9.98245	9.41775	-0.56470
z	5.81643	-4.84344	0.97298
μ [Debye]			19.04521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1572.82713544	Eh
Final Single Point Energy	-1572.85715242
Nuclear Repulsion	2556.84294355	Eh
Zero point vibrational energy	0.42906343	Eh
Dispersion correction	-0.026487015	Eh


Total enthalpy	-1572.4033043	Eh
Final Gibbs free energy	-1572.47864036	Eh

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