AMODIAQUINE_5

Title:	AMODIAQUINE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286167
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_5
Cl	-7.440988	-0.048148	0.702056
O	4.589279	1.898341	-0.106328
N	4.580287	-0.825610	0.465133
N	-0.920975	1.277019	-0.457406
N	-3.159959	-2.274834	-0.787071
C	3.466982	-0.204314	1.265302
C	2.625600	0.715707	0.431781
C	4.057180	-1.769271	-0.577098
C	5.611592	-1.462778	1.350252
C	1.254373	0.536832	0.338521
C	0.462121	1.414645	-0.400508
C	3.221762	1.793621	-0.217216
C	5.032049	-1.953243	-1.720854
C	6.537057	-0.445822	1.985512
C	1.083350	2.486972	-1.037807
C	-1.635432	0.087749	-0.545423
C	2.450709	2.679988	-0.944452
C	-3.023687	0.094731	-0.217214
C	-3.738383	-1.115549	-0.374949
C	-1.076366	-1.094127	-0.961782
C	-3.711790	1.234603	0.259919
C	-5.121703	-1.146065	-0.086409
C	-1.886057	-2.240828	-1.056339
C	-5.045851	1.186198	0.536376
C	-5.751946	-0.019480	0.349895
H	3.938714	0.336206	2.084090
H	2.876696	-1.020125	1.679988
H	3.833041	-2.705926	-0.065897
H	3.121981	-1.345767	-0.938891
H	5.066574	-2.046515	2.092416
H	6.177286	-2.154982	0.730668
H	0.786340	-0.282636	0.868945
H	5.233924	-1.004672	-2.220702
H	5.978258	-2.392449	-1.407148
H	4.591452	-2.623803	-2.456562
H	7.073393	0.127559	1.228535
H	6.016273	0.249128	2.642153
H	7.276718	-0.971848	2.586643
H	0.489545	3.178421	-1.622546
H	2.912427	3.518757	-1.452148
H	-0.039486	-1.150364	-1.261672
H	-3.181666	2.160831	0.441219
H	-5.650815	-2.078776	-0.220454
H	4.901957	2.711869	-0.504608
H	-1.439736	-3.172066	-1.393696
H	-5.568734	2.056876	0.906717
H	5.027601	-0.038204	-0.015770
H	-1.436183	2.114285	-0.659668

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	1.725602
O2	C12	1.375996
O2	H44	0.958239
N3	C6	1.505233
N3	C9	1.501003
N3	C8	1.500127
N3	H47	1.025361
N4	C11	1.391091
N4	C16	1.390165
N4	H48	1.003675
N5	C19	1.359544
N5	C23	1.302493
C6	C7	1.499706
C6	H27	1.089013
C6	H26	1.088626
C7	C12	1.392302
C7	C10	1.385986
C8	C13	1.514065
C8	H28	1.090361
C8	H29	1.088507
C9	C14	1.514675
C9	H30	1.090230
C9	H31	1.087677
C10	C11	1.394411
C10	H32	1.082558
C11	C15	1.393542
C12	C17	1.381681
C13	H33	1.091049
C13	H34	1.089323
C13	H35	1.088597
C14	H36	1.090613
C14	H37	1.088737
C14	H38	1.088651
C15	C17	1.384067
C15	H39	1.082878
C16	C18	1.426542
C16	C20	1.372130
C17	H40	1.083731
C18	C21	1.414373
C18	C19	1.414372
C19	C22	1.413422
C20	C23	1.406934
C20	H41	1.080841
C21	C24	1.363265
C21	H42	1.082497
C22	C25	1.362630
C22	H43	1.080684
C23	H45	1.086378
C24	C25	1.409612
C24	H46	1.081036

Total SCF energy

	Value	Units
Total Energy	-1475.54373762	Eh
Nuclear Repulsion	2190.05060149	Eh
Electronic Energy	-3665.59433910	Eh
One Electron Energy	-6342.93730213	Eh
Two Electron Energy	2677.34296302	Eh
Potential Energy	-2945.00467705	Eh
Kinetic Energy	1469.46093943	Eh
Virial Ratio	2.00413948
Dispersion correction	-0.023340283	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	68.27189	-59.67432	8.59757
y	-6.38268	6.86377	0.48109
z	0.37917	-0.11596	0.26321
μ [Debye]			21.89770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.54373762	Eh
Final Single Point Energy	-1475.57049963
Nuclear Repulsion	2190.05060149	Eh
Zero point vibrational energy	0.40532902	Eh
Dispersion correction	-0.023340283	Eh


Total enthalpy	-1475.14098408	Eh
Final Gibbs free energy	-1475.21519187	Eh

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