LEFLUNOMIDE_4

Title:	LEFLUNOMIDE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285923
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_4
F	-4.976182	-0.066438	-1.299183
F	-4.884535	-1.274388	0.486813
F	-5.153166	0.861857	0.642705
O	5.403973	0.513708	-0.224228
O	1.524340	-1.739406	0.354722
N	1.139387	0.438798	0.196910
N	5.625989	-0.634079	0.513717
C	-0.293015	0.287084	0.134490
C	-3.024510	0.069361	0.010856
C	3.426544	-0.306294	0.203494
C	-0.868813	-0.344081	-0.955241
C	-1.057227	0.817266	1.158892
C	-2.245831	-0.456863	-1.010041
C	-2.435940	0.706584	1.091813
C	2.010322	-0.534921	0.246995
C	4.117600	0.717963	-0.404923
C	-4.528210	-0.097688	-0.041726
C	4.459048	-1.126786	0.757478
C	3.725850	1.909284	-1.192322
H	-0.255275	-0.736742	-1.755180
H	-0.587623	1.305901	2.002953
H	1.502841	1.377187	0.260993
H	-2.714698	-0.942761	-1.854577
H	-3.049746	1.117358	1.881301
H	4.386053	-2.029244	1.347714
H	4.499736	2.135567	-1.922882
H	2.785256	1.745474	-1.716089
H	3.625004	2.778895	-0.539264
H	2.200213	-2.419633	0.270936

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	1.335235
F2	C17	1.338262
F3	C17	1.334070
O4	N7	1.382487
O4	C16	1.314962
O5	C15	1.303291
O5	H29	0.962566
N6	C8	1.441766
N6	C15	1.307350
N6	H22	1.008355
N7	C18	1.289934
C8	C11	1.384712
C8	C12	1.383659
C9	C17	1.513864
C9	C13	1.387618
C9	C14	1.385978
C10	C15	1.435217
C10	C18	1.430444
C10	C16	1.377255
C11	C13	1.382715
C11	H20	1.081903
C12	C14	1.384774
C12	H21	1.082465
C13	H23	1.081284
C14	H24	1.081103
C16	C19	1.480781
C18	H25	1.080804
C19	H28	1.092190
C19	H27	1.088982
C19	H26	1.088036

Total SCF energy

	Value	Units
Total Energy	-1022.62563163	Eh
Nuclear Repulsion	1379.31168200	Eh
Electronic Energy	-2401.93731364	Eh
One Electron Energy	-4120.08236155	Eh
Two Electron Energy	1718.14504791	Eh
Potential Energy	-2040.71810345	Eh
Kinetic Energy	1018.09247181	Eh
Virial Ratio	2.00445260
Dispersion correction	-0.011713148	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.35391	-22.65305	3.70086
y	4.66925	-4.40127	0.26798
z	-1.90185	1.77968	-0.12217
μ [Debye]			9.43658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1022.62563163	Eh
Final Single Point Energy	-1022.64080647
Nuclear Repulsion	1379.311682	Eh
Zero point vibrational energy	0.21390186	Eh
Dispersion correction	-0.011713148	Eh


Total enthalpy	-1022.40945788	Eh
Final Gibbs free energy	-1022.4709896	Eh

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