B21

Title:	B21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484540
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H10F2NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
B21
C	0.030122	-2.382507	0.080746
C	0.539166	-1.616011	1.118354
C	0.986369	-0.327692	0.896584
C	0.924210	0.197336	-0.392500
C	0.434422	-0.564206	-1.449911
C	-0.012430	-1.849451	-1.196473
H	1.369751	0.245835	1.732016
H	0.416485	-0.207279	-2.471452
C	1.417447	1.577602	-0.609380
H	2.264583	1.866232	0.001361
H	1.836578	3.148297	-2.054694
H	0.503641	1.996485	-2.543171
C	0.279562	2.829437	-0.489572
C	-1.078265	2.431170	-0.412307
C	0.728158	3.943083	0.264324
C	-1.954448	3.135769	0.375473
H	-1.412119	1.562234	-0.967735
C	-0.152195	4.635780	1.059768
H	1.769296	4.243379	0.201922
C	-1.488710	4.230820	1.110269
H	-2.995099	2.842856	0.436039
H	0.182507	5.486994	1.639190
H	-2.182526	4.777052	1.740768
C	1.127430	2.389375	-1.751104
N	-0.456652	-3.750350	0.333195
O	0.374903	-4.561235	0.663599
O	-1.644302	-3.924066	0.185630
F	-0.469300	-2.593045	-2.195494
F	0.574830	-2.124834	2.342332

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N25	1.473660
C1	C6	1.384647
C1	C2	1.386821
C2	C3	1.381643
C2	F29	1.326007
C3	H7	1.083449
C3	C4	1.393290
C4	C9	1.481706
C4	C5	1.392105
C5	H8	1.082250
C5	C6	1.384111
C6	F28	1.326539
C9	H10	1.083490
C9	C24	1.430601
C9	C13	1.695944
H11	C24	1.082137
H12	C24	1.082056
C13	C14	1.417138
C13	C24	1.582403
C13	C15	1.417676
C14	H17	1.083978
C14	C16	1.372863
C15	H19	1.085376
C15	C18	1.373893
C16	C20	1.398561
C16	H21	1.082784
C18	C20	1.397432
C18	H22	1.082738
C20	H23	1.085025
N25	O26	1.207553
N25	O27	1.209324

Total SCF energy

	Value	Units
Total Energy	-944.54182442344563	Eh
Nuclear Repulsion	1367.70733169081541	Eh
Electronic Energy	-2312.24917754988837	Eh
One Electron Energy	-3984.61235868096719	Eh
Two Electron Energy	1672.36318113107882	Eh
Potential Energy	-1885.43685030892402	Eh
Kinetic Energy	940.89502588547839	Eh
Virial Ratio	2.00387588247109

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.570178961	-0.905613403	0.664565558
y	29.389100041	-22.972108655	6.416991386
z	-2.323075905	1.807329546	-0.515746359
μ [Debye]			16.450248834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-944.54182442	Eh
Dispersion correction	-0.07000772	Eh
Final Single Point Energy	-944.61206593	Eh
Nuclear Repulsion	1367.70733169	Eh
Zero point vibrational energy	0.21506004	Eh


Total enthalpy	-944.38044378	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02254728	Eh
Rotational entropy	0.01597199	Eh
Translational entropy	0.02023663	Eh
Final entropy	0.0587559	Eh
Final Gibbs free energy	-944.43919968	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License