LOXAPINE_2

Title:	LOXAPINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285908
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_2
Cl	-2.228855	3.594582	-0.835458
O	1.751732	0.019511	1.532219
N	-0.772437	-1.968005	-0.782491
N	-3.397247	-1.940816	0.447537
N	1.430560	-1.479573	-0.815452
C	-1.098859	-2.677753	0.519018
C	-2.029237	-1.646168	-1.553650
C	-2.211078	-1.989081	1.274659
C	-3.159030	-1.094370	-0.700387
C	0.315931	-0.949789	-0.581826
C	-4.573384	-1.520037	1.190031
C	0.024943	0.401105	-0.071775
C	0.787303	0.844158	1.008409
C	2.652660	-0.860544	-0.516878
C	-0.887066	1.277571	-0.656628
C	2.824717	-0.134955	0.662386
C	0.574870	2.094435	1.562163
C	-1.085453	2.530327	-0.109607
C	-0.375084	2.935058	1.013824
C	3.745468	-1.074271	-1.349562
C	4.059345	0.376280	1.006491
C	4.976612	-0.535644	-1.024786
C	5.135040	0.179902	0.154734
H	-0.172650	-2.736026	1.086112
H	-1.418212	-3.680138	0.236306
H	-2.343728	-2.600367	-1.975109
H	-1.757515	-0.983324	-2.372353
H	-2.412184	-2.587217	2.163854
H	-1.893594	-0.991357	1.620677
H	-2.968356	-0.054936	-0.401956
H	-4.047081	-1.086087	-1.334199
H	-4.744817	-2.204127	2.019708
H	-5.446373	-1.553458	0.539712
H	-4.476872	-0.500592	1.591168
H	-1.428467	1.012354	-1.551653
H	1.166051	2.399067	2.414726
H	-0.551499	3.914369	1.437033
H	3.611738	-1.664842	-2.246104
H	4.165078	0.916015	1.937778
H	5.821032	-0.691530	-1.682019
H	6.104503	0.580494	0.418921
H	-0.254024	-2.651044	-1.335909

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	1.722459
O2	C16	1.389880
O2	C13	1.372787
N3	C6	1.517965
N3	C7	1.509242
N3	C10	1.503853
N3	H42	1.020571
N4	C11	1.453152
N4	C8	1.446878
N4	C9	1.446011
N5	C14	1.402095
N5	C10	1.256045
C6	C8	1.510726
C6	H25	1.089352
C6	H24	1.087591
C7	C9	1.519530
C7	H26	1.089508
C7	H27	1.087874
C8	H29	1.102714
C8	H28	1.090357
C9	H30	1.098108
C9	H31	1.091064
C10	C12	1.473004
C11	H34	1.099770
C11	H33	1.089101
C11	H32	1.088913
C12	C13	1.394377
C12	C15	1.393559
C13	C17	1.383822
C14	C16	1.395259
C14	C20	1.390421
C15	C18	1.381299
C15	H35	1.079132
C16	C21	1.379883
C17	C19	1.381932
C17	H36	1.081277
C18	C19	1.389435
C19	H37	1.081332
C20	C22	1.382503
C20	H38	1.081871
C21	C23	1.386064
C21	H39	1.081568
C22	C23	1.388659
C22	H40	1.081342
C23	H41	1.081724

Total SCF energy

	Value	Units
Total Energy	-1396.84450617	Eh
Nuclear Repulsion	2087.20054062	Eh
Electronic Energy	-3484.04504679	Eh
One Electron Energy	-6032.21509424	Eh
Two Electron Energy	2548.17004744	Eh
Potential Energy	-2788.08455800	Eh
Kinetic Energy	1391.24005182	Eh
Virial Ratio	2.00402839
Dispersion correction	-0.023131937	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.92736	9.12366	-0.80370
y	-19.82500	18.08344	-1.74156
z	3.37958	-3.77179	-0.39221
μ [Debye]			4.97621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1396.84450617	Eh
Final Single Point Energy	-1396.87083963
Nuclear Repulsion	2087.20054062	Eh
Zero point vibrational energy	0.35050539	Eh
Dispersion correction	-0.023131937	Eh


Total enthalpy	-1396.50088542	Eh
Final Gibbs free energy	-1396.56497926	Eh

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