AMODIAQUINE_7

Title:	AMODIAQUINE_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286165
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H23ClN3O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

48
AMODIAQUINE_7
Cl	-2.736784	3.817621	-0.892637
O	3.806295	-0.510677	1.977268
N	3.868762	0.489975	-0.525352
N	-1.117563	-2.667239	0.660094
N	-4.288457	-0.972369	-1.316765
C	3.226200	-0.791190	-0.806993
C	2.269242	-1.200751	0.283027
C	2.926455	1.611174	-0.456799
C	5.009125	0.747099	-1.409875
C	1.036462	-1.750355	-0.013549
C	0.177581	-2.156212	0.997689
C	2.642701	-1.065838	1.633490
C	2.129525	1.908748	-1.723343
C	6.231388	-0.087645	-1.065462
C	0.561351	-2.058295	2.325543
C	-2.138811	-2.037255	0.084850
C	1.792147	-1.515567	2.641808
C	-2.241679	-0.604514	-0.099595
C	-3.333547	-0.108081	-0.841056
C	-3.212280	-2.837071	-0.379724
C	-1.349568	0.352559	0.439858
C	-3.486039	1.259050	-1.096367
C	-4.242339	-2.286660	-1.069669
C	-1.507253	1.688963	0.209176
C	-2.572460	2.141229	-0.583392
H	4.013278	-1.545421	-0.871252
H	2.711634	-0.796406	-1.776967
H	2.235811	1.417091	0.368057
H	3.504060	2.490407	-0.168528
H	4.732996	0.591179	-2.462020
H	5.261706	1.803282	-1.306242
H	0.730320	-1.848175	-1.049380
H	2.777933	2.101498	-2.578379
H	1.455402	1.091175	-1.984882
H	1.517768	2.798504	-1.570638
H	6.532434	0.074459	-0.030055
H	6.064455	-1.155375	-1.208721
H	7.064714	0.194910	-1.708326
H	-0.111092	-2.379575	3.111023
H	2.110442	-1.414306	3.670322
H	-3.197219	-3.906054	-0.222596
H	-0.527765	0.035477	1.059400
H	-4.322245	1.615371	-1.683491
H	4.154121	-0.043699	1.179629
H	-5.056463	-2.880594	-1.460538
H	-0.817915	2.403567	0.635833
H	-1.232077	-3.663947	0.761013
H	-5.059969	-0.593286	-1.840559

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	1.712578
O2	C12	1.334293
O2	H44	0.987562
N3	C8	1.466195
N3	C9	1.465920
N3	C6	1.460682
N4	C11	1.432661
N4	C16	1.330689
N4	H47	1.008328
N5	C19	1.373006
N5	C23	1.338112
N5	H48	1.006625
C6	C7	1.507200
C6	H27	1.098023
C6	H26	1.092010
C7	C12	1.407630
C7	C10	1.381944
C8	C13	1.525707
C8	H28	1.093181
C8	H29	1.090770
C9	C14	1.519653
C9	H30	1.098894
C9	H31	1.090898
C10	C11	1.387443
C10	H32	1.084545
C11	C15	1.385664
C12	C17	1.393701
C13	H34	1.091453
C13	H35	1.090519
C13	H33	1.090262
C14	H36	1.090401
C14	H37	1.090155
C14	H38	1.089745
C15	C17	1.381823
C15	H39	1.082765
C16	C18	1.448223
C16	C20	1.416993
C17	H40	1.081391
C18	C21	1.415224
C18	C19	1.410101
C19	C22	1.399101
C20	C23	1.356465
C20	H41	1.080574
C21	C24	1.365304
C21	H42	1.076909
C22	C25	1.369675
C22	H43	1.082090
C23	H45	1.080895
C24	C25	1.402631
C24	H46	1.080686

Total SCF energy

	Value	Units
Total Energy	-1475.55678750	Eh
Nuclear Repulsion	2276.09840870	Eh
Electronic Energy	-3751.65519620	Eh
One Electron Energy	-6514.15125931	Eh
Two Electron Energy	2762.49606311	Eh
Potential Energy	-2945.88730477	Eh
Kinetic Energy	1470.33051727	Eh
Virial Ratio	2.00355449
Dispersion correction	-0.026464073	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.75264	-38.24645	-3.49382
y	-7.04982	5.28135	-1.76846
z	-7.01478	5.64395	-1.37083
μ [Debye]			10.54568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.5567875	Eh
Nuclear Repulsion	2276.0984087	Eh
Zero point vibrational energy	0.40538812	Eh
Dispersion correction	-0.026464073	Eh

Report data

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