AMODIAQUINE_8

Title:	AMODIAQUINE_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286164
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_8
Cl	-7.394658	-1.135415	-0.426367
O	4.499099	0.930351	1.796295
N	5.095975	-0.241446	-0.536211
N	-0.807463	-0.392332	0.912784
N	-3.433306	1.920620	-1.221422
C	3.982102	-1.105854	-0.154638
C	2.895834	-0.366656	0.588582
C	4.736540	0.751870	-1.553395
C	6.305384	-1.000087	-0.870179
C	1.559449	-0.659217	0.376818
C	0.569837	-0.053346	1.136794
C	3.230894	0.586899	1.567572
C	4.374854	0.206921	-2.931363
C	7.029578	-1.529974	0.356221
C	0.904875	0.864117	2.121693
C	-1.667610	0.348649	0.227423
C	2.229874	1.190461	2.328152
C	-3.051352	-0.046267	0.092650
C	-3.919160	0.771019	-0.647945
C	-1.254927	1.546658	-0.395395
C	-3.589735	-1.213852	0.670177
C	-5.268285	0.438029	-0.812685
C	-2.152103	2.288991	-1.098002
C	-4.905039	-1.546307	0.514321
C	-5.747184	-0.709284	-0.236317
H	4.379591	-1.875076	0.511126
H	3.551307	-1.635480	-1.014316
H	3.903087	1.340070	-1.161531
H	5.581115	1.437574	-1.639297
H	6.074084	-1.825011	-1.557677
H	6.969921	-0.322884	-1.408875
H	1.284207	-1.380090	-0.385256
H	5.192417	-0.366115	-3.369235
H	3.490744	-0.431722	-2.903897
H	4.157541	1.034765	-3.606345
H	7.310140	-0.714364	1.023279
H	6.426378	-2.239304	0.923640
H	7.938949	-2.049769	0.055403
H	0.128878	1.324786	2.720643
H	2.518289	1.909022	3.083144
H	-0.230453	1.874742	-0.317944
H	-2.969750	-1.877513	1.257731
H	-5.925650	1.077356	-1.387235
H	5.033752	0.578192	1.041000
H	-1.870858	3.209784	-1.589679
H	-5.307424	-2.443594	0.962306
H	-1.137556	-1.247248	1.326216
H	-4.065752	2.499517	-1.749000

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	1.712273
O2	C12	1.333648
O2	H44	0.990121
N3	C8	1.466470
N3	C9	1.466199
N3	C6	1.460655
N4	C11	1.435983
N4	C16	1.326132
N4	H47	1.005370
N5	C19	1.373504
N5	C23	1.338809
N5	H48	1.006702
C6	C7	1.509559
C6	H27	1.097786
C6	H26	1.092219
C7	C12	1.407108
C7	C10	1.384327
C8	C13	1.525314
C8	H28	1.092786
C8	H29	1.091273
C9	C14	1.519636
C9	H30	1.098477
C9	H31	1.091058
C10	C11	1.387074
C10	H32	1.084515
C11	C15	1.387089
C12	C17	1.394564
C13	H34	1.090995
C13	H33	1.090189
C13	H35	1.090024
C14	H37	1.090396
C14	H36	1.090367
C14	H38	1.089786
C15	C17	1.380126
C15	H39	1.083111
C16	C18	1.445290
C16	C20	1.411891
C17	H40	1.081446
C18	C21	1.409485
C18	C19	1.403399
C19	C22	1.399343
C20	C23	1.360015
C20	H41	1.078510
C21	C24	1.365592
C21	H42	1.081687
C22	C25	1.370354
C22	H43	1.082116
C23	H45	1.081066
C24	C25	1.404732
C24	H46	1.080615

Total SCF energy

	Value	Units
Total Energy	-1475.56147177	Eh
Nuclear Repulsion	2173.82325966	Eh
Electronic Energy	-3649.38473143	Eh
One Electron Energy	-6310.06091783	Eh
Two Electron Energy	2660.67618639	Eh
Potential Energy	-2945.03672213	Eh
Kinetic Energy	1469.47525036	Eh
Virial Ratio	2.00414177
Dispersion correction	-0.023313210	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	62.03386	-64.36277	-2.32891
y	-0.42805	1.14697	0.71892
z	-8.47291	7.15180	-1.32111
μ [Debye]			7.04679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.56147177	Eh
Final Single Point Energy	-1475.58837361
Nuclear Repulsion	2173.82325966	Eh
Zero point vibrational energy	0.40509666	Eh
Dispersion correction	-0.023313210	Eh


Total enthalpy	-1475.15955486	Eh
Final Gibbs free energy	-1475.23312674	Eh

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