AZELASTINE_S_1

Title:	AZELASTINE_S_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286154
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H25ClN3O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

52
AZELASTINE_S_1
Cl	-5.074084	-2.700758	0.053363
O	2.771865	2.340865	0.036813
N	-2.224457	3.557202	-0.403263
N	1.148734	0.770050	0.041709
N	0.691466	-0.505464	0.036861
C	0.084129	1.764402	0.146322
C	0.091663	2.441744	1.520132
C	0.136757	2.789754	-0.996417
C	-1.179804	3.219918	1.845238
C	-1.222575	3.251430	-1.491141
C	-1.647071	4.236701	0.814703
C	2.468345	1.158849	0.013895
C	-3.383036	4.302885	-0.965099
C	3.423314	0.048482	-0.051156
C	1.520139	-1.482050	-0.014927
C	2.957293	-1.269467	-0.064475
C	0.937769	-2.877895	-0.022876
C	4.789697	0.322513	-0.094605
C	3.885636	-2.314975	-0.123112
C	-0.566223	-2.896324	-0.002706
C	5.690181	-0.717516	-0.152798
C	5.234565	-2.037118	-0.166836
C	-1.290235	-2.870338	-1.187773
C	-1.261180	-2.890847	1.199854
C	-2.674440	-2.817017	-1.180696
C	-2.645068	-2.837295	1.227175
C	-3.343515	-2.789398	0.031893
H	-0.814388	1.146947	0.050173
H	0.961089	3.097468	1.574692
H	0.220406	1.675136	2.284950
H	0.633398	2.348670	-1.860679
H	0.756411	3.635156	-0.704465
H	-2.008731	2.529217	2.042456
H	-1.030155	3.763618	2.778710
H	-1.125789	4.163106	-2.079813
H	-1.698830	2.494131	-2.114387
H	-2.445362	4.847935	1.231170
H	-0.853643	4.900668	0.474022
H	-4.167281	4.363281	-0.214963
H	-3.750440	3.781619	-1.845715
H	-3.051239	5.301864	-1.237897
H	1.332926	-3.422450	0.838646
H	1.306574	-3.401666	-0.908373
H	5.112830	1.354563	-0.080976
H	3.550598	-3.343166	-0.133814
H	6.752271	-0.514284	-0.187177
H	5.947306	-2.850218	-0.211999
H	-0.767774	-2.889298	-2.137164
H	-0.715936	-2.924448	2.135825
H	-3.233147	-2.805286	-2.106725
H	-3.180840	-2.839226	2.166669
H	-2.579430	2.660259	-0.075600

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	1.732971
O2	C12	1.220578
N3	C10	1.510213
N3	C11	1.509482
N3	C13	1.487954
N3	H52	1.018762
N4	C6	1.460501
N4	C12	1.375977
N4	N5	1.355011
N5	C15	1.281835
C6	C8	1.536219
C6	C7	1.531732
C6	H28	1.094453
C7	C9	1.525738
C7	H30	1.090509
C7	H29	1.090345
C8	C10	1.518447
C8	H31	1.090026
C8	H32	1.088077
C9	C11	1.521246
C9	H33	1.096851
C9	H34	1.090584
C10	H36	1.090301
C10	H35	1.089521
C11	H38	1.089240
C11	H37	1.088265
C12	C14	1.465985
C13	H41	1.087413
C13	H40	1.087285
C13	H39	1.086919
C14	C16	1.397978
C14	C18	1.394268
C15	C17	1.512482
C15	C16	1.453636
C16	C19	1.399409
C17	C20	1.504240
C17	H42	1.093119
C17	H43	1.092913
C18	C21	1.376923
C18	H44	1.081540
C19	C22	1.377943
C19	H45	1.081454
C20	C23	1.388975
C20	C24	1.388937
C21	C22	1.396113
C21	H46	1.081906
C22	H47	1.082207
C23	C25	1.385250
C23	H48	1.083821
C24	C26	1.385193
C24	H49	1.083726
C25	C27	1.385206
C25	H50	1.081583
C26	C27	1.385215
C26	H51	1.081529

Total SCF energy

	Value	Units
Total Energy	-1552.95528242	Eh
Nuclear Repulsion	2576.60386998	Eh
Electronic Energy	-4129.55915240	Eh
One Electron Energy	-7217.86423751	Eh
Two Electron Energy	3088.30508510	Eh
Potential Energy	-3099.38849467	Eh
Kinetic Energy	1546.43321225	Eh
Virial Ratio	2.00421749
Dispersion correction	-0.026878184	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.39287	-4.16597	-1.77310
y	30.73934	-26.13255	4.60679
z	-0.43471	-0.07119	-0.50590
μ [Debye]			12.61263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1552.95528242	Eh
Nuclear Repulsion	2576.60386998	Eh
Zero point vibrational energy	0.44424621	Eh
Dispersion correction	-0.026878184	Eh

Report data

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