AMODIAQUINE_2

Title:	AMODIAQUINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286170
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_2
Cl	2.507693	3.736200	-0.927520
O	-4.005876	-1.192678	-0.748360
N	-2.738858	1.095425	0.648210
N	1.274951	-2.900944	-0.479058
N	3.954584	-0.401890	1.604316
C	-2.488872	-0.235941	1.312382
C	-1.931010	-1.230206	0.342768
C	-1.447730	1.799965	0.335411
C	-3.674764	1.950967	1.452804
C	-0.618929	-1.666588	0.431775
C	-0.090886	-2.557864	-0.495182
C	-2.744155	-1.719855	-0.674764
C	-1.594640	2.823705	-0.768543
C	-5.120998	1.531220	1.294462
C	-0.933142	-3.069622	-1.477965
C	2.205539	-2.090995	0.179444
C	-2.253679	-2.662138	-1.563501
C	2.310476	-0.710099	-0.166909
C	3.164106	0.095999	0.618053
C	3.038200	-2.575848	1.150649
C	1.623034	-0.120595	-1.254444
C	3.216396	1.491042	0.376334
C	3.908509	-1.688018	1.816219
C	1.711959	1.218332	-1.495776
C	2.488125	2.029329	-0.640924
H	-3.442869	-0.571550	1.712572
H	-1.804416	-0.049580	2.138397
H	-1.108055	2.245900	1.270542
H	-0.730054	1.035041	0.043658
H	-3.335961	1.888289	2.487057
H	-3.535779	2.976207	1.117449
H	0.011487	-1.289350	1.227333
H	-1.905226	2.353997	-1.703277
H	-2.296593	3.620488	-0.525224
H	-0.623758	3.287588	-0.940439
H	-5.445055	1.616033	0.256527
H	-5.304296	0.511844	1.629991
H	-5.746449	2.192939	1.891174
H	-0.540271	-3.768139	-2.205903
H	-2.889655	-3.056558	-2.347302
H	3.007186	-3.617694	1.443029
H	1.042555	-0.744252	-1.920131
H	3.850754	2.096428	1.008487
H	-4.522305	-1.637969	-1.421714
H	4.564839	-2.074476	2.589635
H	1.214393	1.664710	-2.346372
H	-3.207820	0.878833	-0.233973
H	1.471375	-3.887408	-0.454573

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	1.730875
O2	C12	1.369406
O2	H44	0.958326
N3	C6	1.508692
N3	C8	1.503739
N3	C9	1.501747
N3	H47	1.022294
N4	C11	1.408359
N4	C16	1.398441
N4	H48	1.006128
N5	C19	1.358478
N5	C23	1.304282
C6	C7	1.496638
C6	H27	1.088812
C6	H26	1.087610
C7	C12	1.391522
C7	C10	1.385607
C8	C13	1.512726
C8	H28	1.090278
C8	H29	1.088709
C9	C14	1.514217
C9	H30	1.090135
C9	H31	1.087611
C10	C11	1.390126
C10	H32	1.082888
C11	C15	1.391817
C12	C17	1.385033
C13	H33	1.091246
C13	H35	1.089655
C13	H34	1.089406
C14	H36	1.090649
C14	H37	1.088717
C14	H38	1.088635
C15	C17	1.384622
C15	H39	1.082667
C16	C18	1.427531
C16	C20	1.368081
C17	H40	1.083687
C18	C21	1.415212
C18	C19	1.412318
C19	C22	1.416795
C20	C23	1.410200
C20	H41	1.082539
C21	C24	1.363405
C21	H42	1.081223
C22	C25	1.361964
C22	H43	1.080981
C23	H45	1.085491
C24	C25	1.411000
C24	H46	1.081822

Total SCF energy

	Value	Units
Total Energy	-1475.54282425	Eh
Nuclear Repulsion	2363.16679033	Eh
Electronic Energy	-3838.70961459	Eh
One Electron Energy	-6688.05083377	Eh
Two Electron Energy	2849.34121918	Eh
Potential Energy	-2945.02586276	Eh
Kinetic Energy	1469.48303850	Eh
Virial Ratio	2.00412375
Dispersion correction	-0.028293298	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-34.87743	29.81815	-5.05928
y	0.30752	-0.75049	-0.44297
z	6.00882	-5.72745	0.28137
μ [Debye]			12.92865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.54282425	Eh
Final Single Point Energy	-1475.57469821
Nuclear Repulsion	2363.16679033	Eh
Zero point vibrational energy	0.40571234	Eh
Dispersion correction	-0.028293298	Eh


Total enthalpy	-1475.14512582	Eh
Final Gibbs free energy	-1475.21791549	Eh

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