GENERAL INFO

Title: TSAB21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484688
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F2NO2
Calculation type: Geometry optimization TS
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N25 1.475083
C1 C6 1.388777
C1 C2 1.384959
C2 F29 1.323605
C2 C3 1.382048
C3 H7 1.083567
C3 C4 1.398438
C4 C9 1.454770
C4 C5 1.399792
C5 H8 1.082201
C5 C6 1.378838
C6 F28 1.324249
C9 H11 1.418245
C9 H10 1.088149
C9 C24 1.404693
H11 C24 1.253225
H12 C24 1.088053
C13 C24 1.470083
C13 C14 1.397368
C13 C15 1.398057
C14 C16 1.385082
C14 H17 1.085319
C15 C18 1.383469
C15 H19 1.084461
C16 H21 1.083174
C16 C20 1.389730
C18 H22 1.083273
C18 C20 1.392484
C20 H23 1.083879
N25 O26 1.207136
N25 O27 1.206684

Total SCF energy

Value Units
Total Energy -944.51993793601480 Eh
Nuclear Repulsion 1292.12679184709600 Eh
Electronic Energy -2236.64673361223731 Eh
One Electron Energy -3833.55721339551337 Eh
Two Electron Energy 1596.91047978327606 Eh
Potential Energy -1885.25662613638269 Eh
Kinetic Energy 940.73668820036778 Eh
Virial Ratio 2.00402158200387

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.019934368 -0.612501839 0.407432529
y 35.687457871 -30.697198957 4.990258914
z -1.158590253 0.701072175 -0.457518078
μ [Debye] 12.779458672

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -944.51993794 Eh
Dispersion correction -0.06711036 Eh
Final Single Point Energy -944.5887861 Eh
Nuclear Repulsion 1292.12679185 Eh
Zero point vibrational energy 0.210743 Eh
Total enthalpy -944.36143383 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02284604 Eh
Rotational entropy 0.01620218 Eh
Translational entropy 0.02023663 Eh
Final entropy 0.05928486 Eh
Final Gibbs free energy -944.42071868 Eh

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