LOXAPINE_4

Title:	LOXAPINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285906
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H19ClN3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
LOXAPINE_4
Cl	-3.949129	-2.869404	-0.767143
O	-0.634254	1.392304	1.508046
N	1.192357	-1.297090	-0.919304
N	3.688463	-1.756421	0.453361
N	1.007887	0.987852	-0.776021
C	2.455980	-1.088743	-1.594456
C	1.301158	-2.341587	0.081501
C	3.567168	-0.713676	-0.625013
C	2.364639	-2.001359	1.119422
C	0.464375	-0.143169	-0.571237
C	4.747820	-1.411945	1.436893
C	-0.903413	-0.392963	-0.059147
C	-1.410091	0.396191	0.968216
C	0.367130	2.209193	-0.522331
C	-1.701191	-1.400785	-0.598183
C	-0.415793	2.430977	0.609951
C	-2.676765	0.166469	1.478682
C	-2.968235	-1.619513	-0.092983
C	-3.456870	-0.846819	0.953181
C	0.605814	3.281517	-1.377389
C	-0.946320	3.675982	0.887127
C	0.061349	4.526517	-1.119108
C	-0.708514	4.728080	0.018037
H	2.353681	-0.285875	-2.319010
H	2.711056	-2.006022	-2.134007
H	1.538620	-3.287916	-0.413533
H	0.353989	-2.481194	0.596786
H	4.535445	-0.643151	-1.118611
H	3.336028	0.230013	-0.133004
H	2.110338	-1.083688	1.651880
H	2.503321	-2.805629	1.840985
H	5.692251	-1.287269	0.913013
H	4.828938	-2.210478	2.170394
H	4.471992	-0.482139	1.928259
H	-1.331650	-2.005255	-1.415648
H	-3.039502	0.789075	2.284997
H	-4.447633	-1.035041	1.343372
H	1.228346	3.116622	-2.247213
H	-1.537857	3.804549	1.783760
H	0.248667	5.346091	-1.799816
H	-1.122280	5.704592	0.230835
H	3.959219	-2.628628	-0.000980

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	C18	1.725941
O2	C16	1.390375
O2	C13	1.373164
N3	C7	1.450663
N3	C6	1.447751
N3	C10	1.408063
N4	C8	1.504965
N4	C9	1.502046
N4	C11	1.486014
N4	H42	1.020039
N5	C14	1.402356
N5	C10	1.271436
C6	C8	1.521589
C6	H25	1.094340
C6	H24	1.086297
C7	C9	1.524476
C7	H26	1.094068
C7	H27	1.087262
C8	H28	1.089116
C8	H29	1.089058
C9	H30	1.091009
C9	H31	1.089374
C10	C12	1.481714
C11	H33	1.087317
C11	H34	1.087226
C11	H32	1.087173
C12	C15	1.393813
C12	C13	1.391029
C13	C17	1.384850
C14	C16	1.394353
C14	C20	1.392111
C15	C18	1.381474
C15	H35	1.081755
C16	C21	1.381421
C17	C19	1.382558
C17	H36	1.081370
C18	C19	1.389345
C19	H37	1.081336
C20	C22	1.383176
C20	H38	1.082280
C21	C23	1.385200
C21	H39	1.081849
C22	C23	1.387954
C22	H40	1.081736
C23	H41	1.081694

Total SCF energy

	Value	Units
Total Energy	-1396.87368044	Eh
Nuclear Repulsion	2068.00055013	Eh
Electronic Energy	-3464.87423058	Eh
One Electron Energy	-5995.91484352	Eh
Two Electron Energy	2531.04061295	Eh
Potential Energy	-2788.12567724	Eh
Kinetic Energy	1391.25199679	Eh
Virial Ratio	2.00404074
Dispersion correction	-0.021889204	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.47119	-28.06520	5.40599
y	0.71521	-3.08625	-2.37104
z	4.28076	-3.32377	0.95698
μ [Debye]			15.20037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1396.87368044	Eh
Final Single Point Energy	-1396.89879451
Nuclear Repulsion	2068.00055013	Eh
Zero point vibrational energy	0.35151224	Eh
Dispersion correction	-0.021889204	Eh


Total enthalpy	-1396.52797866	Eh
Final Gibbs free energy	-1396.59173191	Eh

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