AMODIAQUINE_4

Title:	AMODIAQUINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286168
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_4
Cl	-6.746321	0.817724	-1.379628
O	4.950543	-1.975517	0.121936
N	3.843252	1.473039	-0.232365
N	-0.597734	-1.653141	-0.049110
N	-3.209640	0.744147	2.224482
C	3.761338	0.447490	0.875655
C	2.963928	-0.748499	0.453117
C	4.795529	1.042888	-1.313646
C	4.151243	2.844432	0.296947
C	1.575325	-0.659076	0.419061
C	0.786288	-1.738547	0.038450
C	3.588797	-1.937536	0.090867
C	4.515288	1.731574	-2.632052
C	2.935965	3.506448	0.912183
C	1.434321	-2.924857	-0.314378
C	-1.438232	-0.841625	0.706652
C	2.810987	-3.021131	-0.296152
C	-2.698085	-0.455085	0.161543
C	-3.549634	0.327258	0.976470
C	-1.121304	-0.413979	1.971190
C	-3.130218	-0.799734	-1.140586
C	-4.816308	0.716034	0.483447
C	-2.043490	0.379865	2.677867
C	-4.353786	-0.413212	-1.600854
C	-5.202314	0.346648	-0.769917
H	3.291986	0.940084	1.723807
H	4.784952	0.189651	1.138464
H	5.797666	1.248215	-0.937544
H	4.689861	-0.034884	-1.410827
H	4.964243	2.721748	1.012330
H	4.524577	3.433626	-0.537278
H	1.095825	0.269549	0.707711
H	3.508751	1.507280	-2.989239
H	4.638688	2.812834	-2.586726
H	5.214940	1.357652	-3.377615
H	2.134476	3.622742	0.180661
H	2.547320	2.963829	1.773047
H	3.211047	4.502510	1.254487
H	0.847276	-3.788540	-0.601893
H	3.285536	-3.954386	-0.576093
H	-0.201513	-0.716030	2.452247
H	-2.482065	-1.358620	-1.803376
H	-5.454423	1.306910	1.125036
H	5.266187	-2.866828	-0.032150
H	-1.791977	0.707791	3.682324
H	-4.680779	-0.674141	-2.597725
H	2.915241	1.508208	-0.655711
H	-1.045501	-2.329616	-0.639632

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	1.725578
O2	C12	1.362630
O2	H44	0.958023
N3	C6	1.512008
N3	C8	1.503672
N3	C9	1.501915
N3	H47	1.020619
N4	C16	1.391464
N4	C11	1.389416
N4	H48	1.003409
N5	C19	1.359017
N5	C23	1.303137
C6	C7	1.498263
C6	H27	1.087812
C6	H26	1.087337
C7	C10	1.391896
C7	C12	1.391221
C8	C13	1.513611
C8	H28	1.089904
C8	H29	1.087291
C9	C14	1.514490
C9	H30	1.089859
C9	H31	1.087409
C10	C11	1.390216
C10	H32	1.084243
C11	C15	1.397056
C12	C17	1.388867
C13	H33	1.091333
C13	H34	1.089222
C13	H35	1.088667
C14	H36	1.091345
C14	H37	1.089297
C14	H38	1.088569
C15	C17	1.380149
C15	H39	1.083160
C16	C18	1.426109
C16	C20	1.371999
C17	H40	1.083757
C18	C19	1.414674
C18	C21	1.414589
C19	C22	1.413747
C20	C23	1.407127
C20	H41	1.081049
C21	C24	1.363218
C21	H42	1.082472
C22	C25	1.362486
C22	H43	1.080723
C23	H45	1.086153
C24	C25	1.409909
C24	H46	1.081092

Total SCF energy

	Value	Units
Total Energy	-1475.53873936	Eh
Nuclear Repulsion	2203.16348678	Eh
Electronic Energy	-3678.70222614	Eh
One Electron Energy	-6369.06952823	Eh
Two Electron Energy	2690.36730208	Eh
Potential Energy	-2944.99857348	Eh
Kinetic Energy	1469.45983412	Eh
Virial Ratio	2.00413683
Dispersion correction	-0.023049237	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	56.25637	-48.78281	7.47356
y	12.13463	-11.35840	0.77623
z	-1.63145	0.52847	-1.10298
μ [Debye]			19.30315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.53873936	Eh
Final Single Point Energy	-1475.56526605
Nuclear Repulsion	2203.16348678	Eh
Zero point vibrational energy	0.40517481	Eh
Dispersion correction	-0.023049237	Eh


Total enthalpy	-1475.1357958	Eh
Final Gibbs free energy	-1475.2105324	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License