LEFLUNOMIDE_7

Title:	LEFLUNOMIDE_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285920
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_7
F	-4.356188	-0.499764	1.318539
F	-4.689222	0.053435	-0.742244
F	-3.625173	-1.764806	-0.270216
O	3.324529	-2.154913	-0.174810
O	3.545676	1.948728	0.053646
N	1.291304	2.048960	-0.028466
N	2.069161	-2.203684	-0.650225
C	-0.008962	1.469864	0.026968
C	-2.490680	0.252847	0.090497
C	2.468853	-0.103589	-0.176396
C	-0.419510	0.797023	1.171273
C	-0.852885	1.567325	-1.071060
C	-1.657783	0.178009	1.198422
C	-2.098228	0.959554	-1.037036
C	2.474592	1.393475	-0.031442
C	3.581933	-0.874549	0.108394
C	-3.810055	-0.485148	0.101801
C	1.525759	-1.009396	-0.665500
C	4.925847	-0.573123	0.625855
H	0.228358	0.767342	2.038211
H	-0.530954	2.111098	-1.950014
H	1.380427	3.054100	-0.004074
H	-1.983060	-0.347213	2.086426
H	-2.760936	1.033590	-1.888447
H	0.517155	-0.867174	-1.024051
H	5.449550	-1.487995	0.891330
H	5.484024	-0.028554	-0.136915
H	4.847660	0.091959	1.483889
H	1.737895	-3.119349	-0.915395

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	1.333764
F2	C17	1.332448
F3	C17	1.345401
O4	N7	1.343260
O4	C16	1.336336
O5	C15	1.209449
N6	C8	1.424471
N6	C15	1.352716
N6	H22	1.009378
N7	C18	1.312190
N7	H29	1.009205
C8	C11	1.389496
C8	C12	1.388298
C9	C17	1.511792
C9	C13	1.388098
C9	C14	1.387366
C10	C15	1.504076
C10	C18	1.396114
C10	C16	1.383630
C11	C13	1.384643
C11	H20	1.082680
C12	C14	1.386154
C12	H21	1.082538
C13	H23	1.081764
C14	H24	1.081464
C16	C19	1.471302
C18	H25	1.079846
C19	H27	1.090841
C19	H28	1.088425
C19	H26	1.087075

Total SCF energy

	Value	Units
Total Energy	-1022.62815943	Eh
Nuclear Repulsion	1431.79408812	Eh
Electronic Energy	-2454.42224755	Eh
One Electron Energy	-4225.51608096	Eh
Two Electron Energy	1771.09383341	Eh
Potential Energy	-2040.72192910	Eh
Kinetic Energy	1018.09376967	Eh
Virial Ratio	2.00445380
Dispersion correction	-0.012947271	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.96702	-22.37077	3.59624
y	3.25994	-4.95282	-1.69287
z	0.27893	-0.84623	-0.56730
μ [Debye]			10.20544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1022.62815943	Eh
Final Single Point Energy	-1022.64399711
Nuclear Repulsion	1431.79408812	Eh
Zero point vibrational energy	0.21385731	Eh
Dispersion correction	-0.012947271	Eh


Total enthalpy	-1022.41273112	Eh
Final Gibbs free energy	-1022.47386268	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License