AMODIAQUINE_3

Title:	AMODIAQUINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286169
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H23ClN3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

48
AMODIAQUINE_3
Cl	-7.440987	-0.048143	0.702059
O	4.589278	1.898341	-0.106326
N	4.580287	-0.825609	0.465133
N	-0.920975	1.277017	-0.457412
N	-3.159961	-2.274835	-0.787066
C	3.466981	-0.204315	1.265301
C	2.625599	0.715706	0.431779
C	4.057183	-1.769270	-0.577100
C	5.611591	-1.462778	1.350253
C	1.254372	0.536829	0.338517
C	0.462121	1.414642	-0.400512
C	3.221762	1.793620	-0.217216
C	5.032053	-1.953241	-1.720855
C	6.537055	-0.445822	1.985516
C	1.083350	2.486971	-1.037810
C	-1.635432	0.087746	-0.545425
C	2.450709	2.679988	-0.944453
C	-3.023687	0.094731	-0.217214
C	-3.738384	-1.115549	-0.374946
C	-1.076368	-1.094131	-0.961781
C	-3.711788	1.234605	0.259916
C	-5.121704	-1.146063	-0.086404
C	-1.886059	-2.240831	-1.056335
C	-5.045850	1.186201	0.536373
C	-5.751946	-0.019477	0.349897
H	3.938711	0.336205	2.084089
H	2.876695	-1.020126	1.679986
H	3.833043	-2.705926	-0.065899
H	3.121984	-1.345766	-0.938893
H	5.066573	-2.046516	2.092416
H	6.177287	-2.154981	0.730669
H	0.786339	-0.282639	0.868940
H	5.233928	-1.004669	-2.220701
H	5.978262	-2.392446	-1.407148
H	4.591458	-2.623800	-2.456564
H	7.073391	0.127561	1.228541
H	6.016268	0.249126	2.642158
H	7.276715	-0.971849	2.586648
H	0.489546	3.178420	-1.622548
H	2.912427	3.518758	-1.452147
H	-0.039489	-1.150369	-1.261673
H	-3.181664	2.160833	0.441213
H	-5.650817	-2.078775	-0.220447
H	4.901957	2.711869	-0.504606
H	-1.439739	-3.172070	-1.393691
H	-5.568732	2.056881	0.906712
H	5.027601	-0.038203	-0.015768
H	-1.436183	2.114283	-0.659676

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	C25	1.725601
O2	C12	1.375995
O2	H44	0.958239
N3	C6	1.505233
N3	C9	1.501003
N3	C8	1.500128
N3	H47	1.025360
N4	C11	1.391091
N4	C16	1.390166
N4	H48	1.003675
N5	C19	1.359544
N5	C23	1.302493
C6	C7	1.499707
C6	H27	1.089013
C6	H26	1.088625
C7	C12	1.392301
C7	C10	1.385986
C8	C13	1.514065
C8	H28	1.090362
C8	H29	1.088507
C9	C14	1.514676
C9	H30	1.090230
C9	H31	1.087677
C10	C11	1.394411
C10	H32	1.082558
C11	C15	1.393544
C12	C17	1.381682
C13	H33	1.091049
C13	H34	1.089323
C13	H35	1.088596
C14	H36	1.090612
C14	H37	1.088738
C14	H38	1.088651
C15	C17	1.384067
C15	H39	1.082877
C16	C18	1.426542
C16	C20	1.372129
C17	H40	1.083731
C18	C19	1.414372
C18	C21	1.414372
C19	C22	1.413422
C20	C23	1.406933
C20	H41	1.080840
C21	C24	1.363266
C21	H42	1.082496
C22	C25	1.362630
C22	H43	1.080685
C23	H45	1.086378
C24	C25	1.409611
C24	H46	1.081037

Total SCF energy

	Value	Units
Total Energy	-1475.54373765	Eh
Nuclear Repulsion	2190.05065824	Eh
Electronic Energy	-3665.59439589	Eh
One Electron Energy	-6342.93741280	Eh
Two Electron Energy	2677.34301691	Eh
Potential Energy	-2945.00467991	Eh
Kinetic Energy	1469.46094225	Eh
Virial Ratio	2.00413947
Dispersion correction	-0.023340280	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	68.27190	-59.67433	8.59757
y	-6.38269	6.86378	0.48109
z	0.37916	-0.11595	0.26321
μ [Debye]			21.89770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.54373765	Eh
Final Single Point Energy	-1475.57049962
Nuclear Repulsion	2190.05065824	Eh
Zero point vibrational energy	0.40532902	Eh
Dispersion correction	-0.023340280	Eh


Total enthalpy	-1475.14098406	Eh
Final Gibbs free energy	-1475.21519185	Eh

Report data

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