AMODIAQUINE_6

Title:	AMODIAQUINE_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286166
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_6
Cl	-7.321166	-0.077785	0.811364
O	4.684297	1.956014	-0.091465
N	4.628220	-0.829519	0.198425
N	-0.837365	1.405856	-0.365289
N	-3.060014	-2.120315	-0.969564
C	3.576109	-0.248249	1.105535
C	2.721295	0.755388	0.393720
C	4.058240	-1.502502	-1.020069
C	5.601431	-1.695088	0.944042
C	1.347760	0.595871	0.319528
C	0.547137	1.539261	-0.322673
C	3.313383	1.881388	-0.171612
C	3.206962	-2.716466	-0.715700
C	6.572926	-0.884716	1.778066
C	1.162332	2.660762	-0.874579
C	-1.547440	0.225220	-0.548104
C	2.533729	2.836348	-0.795488
C	-2.927857	0.189414	-0.190704
C	-3.637243	-1.008279	-0.441763
C	-0.989744	-0.909271	-1.083081
C	-3.613090	1.274809	0.403438
C	-5.013287	-1.077801	-0.126229
C	-1.793006	-2.049842	-1.263326
C	-4.939845	1.188833	0.704382
C	-5.641373	-0.001518	0.424947
H	4.113130	0.216107	1.930520
H	2.985847	-1.072692	1.497897
H	3.482289	-0.742940	-1.546073
H	4.914401	-1.765457	-1.640300
H	5.019776	-2.384477	1.554141
H	6.135349	-2.277378	0.194156
H	0.883832	-0.262672	0.788064
H	3.753910	-3.488913	-0.176670
H	2.307347	-2.462772	-0.156127
H	2.884932	-3.149209	-1.661560
H	7.124402	-0.169836	1.165736
H	6.087282	-0.347105	2.590460
H	7.298209	-1.562216	2.225519
H	0.561667	3.405409	-1.381861
H	2.990680	3.714212	-1.236973
H	0.040214	-0.927671	-1.410857
H	-3.085879	2.185815	0.656160
H	-5.538450	-1.999414	-0.332882
H	5.000655	2.796766	-0.425070
H	-1.347974	-2.942447	-1.694332
H	-5.460325	2.017254	1.164229
H	5.143750	-0.011690	-0.140610
H	-1.358721	2.256297	-0.475578

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	1.725352
O2	C12	1.375281
O2	H44	0.958248
N3	C6	1.505875
N3	C8	1.504165
N3	C9	1.500764
N3	H47	1.024480
N4	C11	1.391567
N4	C16	1.389795
N4	H48	1.003606
N5	C19	1.359556
N5	C23	1.302525
C6	C7	1.498224
C6	H26	1.088402
C6	H27	1.087227
C7	C12	1.392137
C7	C10	1.384756
C8	C13	1.513613
C8	H29	1.089423
C8	H28	1.088731
C9	C14	1.515289
C9	H31	1.089247
C9	H30	1.088945
C10	C11	1.394060
C10	H32	1.082521
C11	C15	1.393137
C12	C17	1.381677
C13	H34	1.089399
C13	H33	1.089211
C13	H35	1.088862
C14	H36	1.090930
C14	H38	1.088695
C14	H37	1.088513
C15	C17	1.384852
C15	H39	1.082882
C16	C18	1.426383
C16	C20	1.372696
C17	H40	1.083678
C18	C19	1.414471
C18	C21	1.414437
C19	C22	1.413468
C20	C23	1.406634
C20	H41	1.081013
C21	C24	1.363172
C21	H42	1.082475
C22	C25	1.362598
C22	H43	1.080681
C23	H45	1.086537
C24	C25	1.409667
C24	H46	1.081037

Total SCF energy

	Value	Units
Total Energy	-1475.54260662	Eh
Nuclear Repulsion	2210.09901640	Eh
Electronic Energy	-3685.64162303	Eh
One Electron Energy	-6382.90715419	Eh
Two Electron Energy	2697.26553116	Eh
Potential Energy	-2945.00699386	Eh
Kinetic Energy	1469.46438724	Eh
Virial Ratio	2.00413635
Dispersion correction	-0.024215727	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	64.22124	-55.73727	8.48396
y	-8.89263	9.28371	0.39108
z	0.57698	-0.44927	0.12771
μ [Debye]			21.58986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.54260662	Eh
Final Single Point Energy	-1475.57042838
Nuclear Repulsion	2210.0990164	Eh
Zero point vibrational energy	0.4055357	Eh
Dispersion correction	-0.024215727	Eh


Total enthalpy	-1475.14076192	Eh
Final Gibbs free energy	-1475.21492741	Eh

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