LEFLUNOMIDE_5

Title:	LEFLUNOMIDE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285922
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H10F3N2O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

29
LEFLUNOMIDE_5
F	5.071432	0.040160	1.248865
F	5.273772	-0.901299	-0.680739
F	5.079851	1.245322	-0.540813
O	-5.596177	-0.209072	-0.000204
O	-1.864955	1.570663	0.094359
N	-1.001196	-0.529238	-0.212074
N	-5.207341	-1.252957	-0.748397
C	0.400407	-0.307372	-0.166270
C	3.154994	-0.047674	-0.106885
C	-3.385670	-0.165514	-0.206436
C	0.969175	0.957626	-0.220704
C	1.206659	-1.438813	-0.085075
C	2.350172	1.074953	-0.188444
C	2.579761	-1.309609	-0.054642
C	-1.989850	0.382400	-0.089774
C	-4.493916	0.468802	0.327728
C	4.655221	0.088310	-0.024977
C	-3.900757	-1.258949	-0.895242
C	-4.671181	1.689259	1.128752
H	0.352169	1.838774	-0.281739
H	0.761935	-2.426867	-0.044434
H	-1.265083	-1.499089	-0.219898
H	2.798222	2.057972	-0.232835
H	3.204056	-2.190646	0.005749
H	-3.420818	-2.021167	-1.491406
H	-5.681134	1.748632	1.526352
H	-3.938313	1.708737	1.933695
H	-4.464504	2.555571	0.498267
H	-5.949283	-1.846446	-1.089467

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	C17	1.340979
F2	C17	1.338639
F3	C17	1.336067
O4	N7	1.341895
O4	C16	1.334928
O5	C15	1.208914
N6	C8	1.419793
N6	C15	1.350362
N6	H22	1.005141
N7	C18	1.314824
N7	H29	1.009473
C8	C12	1.391687
C8	C11	1.388049
C9	C17	1.508603
C9	C14	1.387841
C9	C13	1.383720
C10	C15	1.504039
C10	C18	1.391175
C10	C16	1.384159
C11	C13	1.386347
C11	H20	1.077424
C12	C14	1.379503
C12	H21	1.084289
C13	H23	1.081224
C14	H24	1.081489
C16	C19	1.470571
C18	H25	1.080152
C19	H28	1.091203
C19	H27	1.088764
C19	H26	1.087022

Total SCF energy

	Value	Units
Total Energy	-1022.62620075	Eh
Nuclear Repulsion	1378.99949052	Eh
Electronic Energy	-2401.62569127	Eh
One Electron Energy	-4121.26930334	Eh
Two Electron Energy	1719.64361207	Eh
Potential Energy	-2041.36232392	Eh
Kinetic Energy	1018.73612317	Eh
Virial Ratio	2.00381853
Dispersion correction	-0.011004986	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.72074	23.17568	-8.54506
y	-0.55387	-1.58032	-2.13419
z	0.97390	-1.61460	-0.64070
μ [Debye]			22.44615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1022.62620075	Eh
Final Single Point Energy	-1022.63991766
Nuclear Repulsion	1378.99949052	Eh
Zero point vibrational energy	0.2137912	Eh
Dispersion correction	-0.011004986	Eh


Total enthalpy	-1022.40848271	Eh
Final Gibbs free energy	-1022.47078919	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License