AMODIAQUINE_1

Title:	AMODIAQUINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286171
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_1
Cl	4.363253	2.477623	-1.496800
O	-4.276837	-0.589651	-2.004328
N	-2.685190	1.645324	0.489854
N	0.386599	-2.782341	0.117381
N	3.085804	-0.478180	2.400437
C	-2.365851	1.169129	-0.908126
C	-2.194175	-0.318439	-0.935140
C	-4.141337	1.448634	0.805871
C	-2.210280	3.048602	0.732582
C	-1.037262	-0.857242	-0.376462
C	-0.782628	-2.220770	-0.402359
C	-3.142609	-1.155396	-1.504544
C	-4.403959	1.383060	2.294851
C	-0.713198	3.106012	0.960629
C	-1.740298	-3.046699	-0.999773
C	1.316490	-2.033853	0.862667
C	-2.901562	-2.525749	-1.530832
C	2.068632	-0.994758	0.246588
C	2.910752	-0.220802	1.078297
C	1.534249	-2.295252	2.187824
C	2.021895	-0.708508	-1.139111
C	3.621217	0.870555	0.522593
C	2.445373	-1.495264	2.906531
C	2.725418	0.335762	-1.659396
C	3.513183	1.141766	-0.807852
H	-1.443665	1.661350	-1.208192
H	-3.173525	1.509045	-1.552098
H	-4.672243	2.269136	0.323102
H	-4.439858	0.522842	0.317006
H	-2.522513	3.633857	-0.132195
H	-2.744636	3.422981	1.602815
H	-0.306524	-0.184752	0.055357
H	-3.865184	0.553042	2.754966
H	-4.142639	2.303150	2.816007
H	-5.466625	1.210428	2.456455
H	-0.421491	2.518223	1.832933
H	-0.137730	2.760472	0.102043
H	-0.422328	4.137474	1.151166
H	-1.567963	-4.114938	-1.051034
H	-3.629030	-3.192820	-1.978542
H	0.995969	-3.086089	2.694784
H	1.433362	-1.339676	-1.791474
H	4.250440	1.458592	1.175752
H	-4.801880	-1.241249	-2.470437
H	2.616627	-1.701688	3.958437
H	2.704315	0.547913	-2.719514
H	-2.162527	1.035274	1.119653
H	0.276687	-3.730707	0.434451

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	1.726784
O2	C12	1.362470
O2	H44	0.957866
N3	C6	1.510989
N3	C8	1.502970
N3	C9	1.501215
N3	H47	1.020776
N4	C16	1.407261
N4	C11	1.397349
N4	H48	1.005988
N5	C19	1.358286
N5	C23	1.304125
C6	C7	1.497685
C6	H26	1.087542
C6	H27	1.087465
C7	C10	1.393154
C7	C12	1.387172
C8	C13	1.513384
C8	H28	1.090023
C8	H29	1.088666
C9	C14	1.515439
C9	H30	1.089886
C9	H31	1.087659
C10	C11	1.387342
C10	H32	1.082907
C11	C15	1.398640
C12	C17	1.391640
C13	H33	1.091290
C13	H34	1.089246
C13	H35	1.088658
C14	H36	1.091560
C14	H37	1.089831
C14	H38	1.088496
C15	C17	1.379111
C15	H39	1.083264
C16	C18	1.423021
C16	C20	1.368134
C17	H40	1.083807
C18	C21	1.415728
C18	C19	1.414183
C19	C22	1.415849
C20	C23	1.409492
C20	H41	1.082671
C21	C24	1.362403
C21	H42	1.081814
C22	C25	1.362098
C22	H43	1.080891
C23	H45	1.085562
C24	C25	1.412566
C24	H46	1.081343

Total SCF energy

	Value	Units
Total Energy	-1475.53897902	Eh
Nuclear Repulsion	2294.54144575	Eh
Electronic Energy	-3770.08042477	Eh
One Electron Energy	-6551.36812153	Eh
Two Electron Energy	2781.28769676	Eh
Potential Energy	-2945.00864977	Eh
Kinetic Energy	1469.46967075	Eh
Virial Ratio	2.00413027
Dispersion correction	-0.025477830	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-38.70672	33.25220	-5.45452
y	6.79929	-6.18246	0.61684
z	11.55926	-10.98173	0.57753
μ [Debye]			14.02966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.53897902	Eh
Final Single Point Energy	-1475.56735627
Nuclear Repulsion	2294.54144575	Eh
Zero point vibrational energy	0.40553611	Eh
Dispersion correction	-0.025477830	Eh


Total enthalpy	-1475.13770212	Eh
Final Gibbs free energy	-1475.21257569	Eh

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