AMODIAQUINE_9

Title:	AMODIAQUINE_9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286163
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_9
Cl	-2.850723	3.864236	-0.722111
O	3.758407	-0.411333	2.131451
N	3.907864	0.721253	-0.309579
N	-1.027120	-2.643714	0.473569
N	-4.205058	-0.942949	-1.487797
C	3.316993	-0.560830	-0.685652
C	2.322280	-1.053686	0.333633
C	2.927629	1.809141	-0.228911
C	5.083226	1.016615	-1.133708
C	1.122115	-1.621946	-0.049331
C	0.233028	-2.109614	0.897545
C	2.630128	-0.981644	1.705309
C	2.233720	2.196235	-1.531262
C	5.841374	2.253908	-0.689078
C	0.554069	-2.074069	2.245229
C	-2.053565	-2.015222	-0.093991
C	1.750489	-1.512006	2.647492
C	-2.206365	-0.578389	-0.191792
C	-3.297231	-0.076314	-0.931141
C	-3.080632	-2.822820	-0.642663
C	-1.364690	0.375025	0.429044
C	-3.495955	1.297690	-1.104445
C	-4.112851	-2.267956	-1.325621
C	-1.567111	1.716668	0.276890
C	-2.629641	2.178758	-0.513565
H	4.136370	-1.282892	-0.746681
H	2.851283	-0.536997	-1.679727
H	2.176766	1.515903	0.508622
H	3.434524	2.676192	0.192317
H	5.741621	0.148976	-1.059030
H	4.808605	1.105249	-2.194395
H	0.866096	-1.671277	-1.102035
H	2.943016	2.512572	-2.296441
H	1.638358	1.377687	-1.939443
H	1.557651	3.032410	-1.350270
H	5.292689	3.174250	-0.888748
H	6.066763	2.211572	0.377311
H	6.784504	2.317082	-1.230595
H	-0.141448	-2.459899	2.979943
H	2.018885	-1.458275	3.693668
H	-3.027574	-3.898453	-0.554094
H	-0.546776	0.049870	1.049446
H	-4.330393	1.659385	-1.690806
H	4.126604	0.108667	1.376438
H	-4.891935	-2.865393	-1.777759
H	-0.915519	2.427705	0.764482
H	-1.105992	-3.648470	0.504893
H	-4.976796	-0.559768	-2.008271

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	1.712660
O2	C12	1.334116
O2	H44	0.987934
N3	C8	1.466584
N3	C9	1.465573
N3	C6	1.460923
N4	C11	1.432826
N4	C16	1.330682
N4	H47	1.008334
N5	C19	1.372979
N5	C23	1.338076
N5	H48	1.006628
C6	C7	1.507084
C6	H27	1.098016
C6	H26	1.093836
C7	C12	1.407642
C7	C10	1.382019
C8	C13	1.525605
C8	H28	1.092583
C8	H29	1.089107
C9	C14	1.517688
C9	H31	1.099240
C9	H30	1.091723
C10	C11	1.387397
C10	H32	1.084511
C11	C15	1.385851
C12	C17	1.393828
C13	H34	1.091370
C13	H35	1.090420
C13	H33	1.090261
C14	H37	1.090769
C14	H36	1.089932
C14	H38	1.089369
C15	C17	1.381720
C15	H39	1.082780
C16	C18	1.448241
C16	C20	1.417082
C17	H40	1.081392
C18	C21	1.415222
C18	C19	1.410214
C19	C22	1.399076
C20	C23	1.356386
C20	H41	1.080577
C21	C24	1.365332
C21	H42	1.076851
C22	C25	1.369642
C22	H43	1.082095
C23	H45	1.080894
C24	C25	1.402611
C24	H46	1.080690

Total SCF energy

	Value	Units
Total Energy	-1475.55490618	Eh
Nuclear Repulsion	2324.80133366	Eh
Electronic Energy	-3800.35623983	Eh
One Electron Energy	-6611.16370540	Eh
Two Electron Energy	2810.80746557	Eh
Potential Energy	-2945.86810006	Eh
Kinetic Energy	1470.31319388	Eh
Virial Ratio	2.00356503
Dispersion correction	-0.026200821	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.78170	-38.15170	-3.36999
y	-1.81142	-0.08772	-1.89914
z	-6.02759	4.42658	-1.60100
μ [Debye]			10.64125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.55490618	Eh
Final Single Point Energy	-1475.58471204
Nuclear Repulsion	2324.80133366	Eh
Zero point vibrational energy	0.40553547	Eh
Dispersion correction	-0.026200821	Eh


Total enthalpy	-1475.15566159	Eh
Final Gibbs free energy	-1475.22888925	Eh

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