LEFLUNOMIDE_6

Title:	LEFLUNOMIDE_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285921
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H10F3N2O2
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

29
LEFLUNOMIDE_6
F	-5.070591	1.245611	-0.454486
F	-5.250417	-0.902074	-0.593067
F	-5.099247	0.042929	1.338445
O	5.596900	-0.217727	0.095502
O	1.869110	1.533539	-0.281920
N	1.000743	-0.568159	-0.002512
N	5.203844	-1.419125	-0.355031
C	-0.399595	-0.332878	-0.001706
C	-3.151260	-0.043719	0.028322
C	3.385828	-0.223600	-0.110169
C	-0.966601	0.857658	-0.431521
C	-1.206476	-1.379500	0.437761
C	-2.347558	0.991648	-0.410538
C	-2.577143	-1.235411	0.452552
C	1.991527	0.339556	-0.137933
C	4.496527	0.524807	0.238503
C	-4.652709	0.093911	0.075284
C	3.896868	-1.459604	-0.493043
C	4.678367	1.911219	0.693958
H	-0.349616	1.673260	-0.770759
H	-0.762639	-2.310025	0.773522
H	1.262549	-1.503402	0.256623
H	-2.793882	1.918169	-0.743199
H	-3.202394	-2.049057	0.795596
H	3.413610	-2.349215	-0.869617
H	5.678800	2.060070	1.092356
H	4.509838	2.582140	-0.150197
H	3.924329	2.153915	1.440494
H	5.943981	-2.081189	-0.536355

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	1.334801
F2	C17	1.340125
F3	C17	1.340735
O4	N7	1.341950
O4	C16	1.335150
O5	C15	1.208848
N6	C8	1.419966
N6	C15	1.350533
N6	H22	1.005173
N7	C18	1.314866
N7	H29	1.009460
C8	C12	1.392697
C8	C11	1.386944
C9	C17	1.508475
C9	C14	1.389140
C9	C13	1.382216
C10	C15	1.503992
C10	C18	1.391208
C10	C16	1.383957
C11	C13	1.387601
C11	H20	1.077478
C12	C14	1.378299
C12	H21	1.084253
C13	H23	1.080884
C14	H24	1.081960
C16	C19	1.470593
C18	H25	1.080164
C19	H27	1.091391
C19	H28	1.088481
C19	H26	1.087080

Total SCF energy

	Value	Units
Total Energy	-1022.62568806	Eh
Nuclear Repulsion	1368.86693625	Eh
Electronic Energy	-2391.49262432	Eh
One Electron Energy	-4101.21728156	Eh
Two Electron Energy	1709.72465724	Eh
Potential Energy	-2040.71486034	Eh
Kinetic Energy	1018.08917228	Eh
Virial Ratio	2.00445591
Dispersion correction	-0.011013156	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	31.72679	-23.18899	8.53780
y	-0.28971	-1.94048	-2.23019
z	0.86265	-0.97487	-0.11222
μ [Debye]			22.43134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1022.62568806	Eh
Final Single Point Energy	-1022.63991765
Nuclear Repulsion	1368.86693625	Eh
Zero point vibrational energy	0.21370554	Eh
Dispersion correction	-0.011013156	Eh


Total enthalpy	-1022.40946794	Eh
Final Gibbs free energy	-1022.46905489	Eh

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