GENERAL INFO

Title: TSCD21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484832
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H21F2LiN2O6
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 0

Bond distances

Atom1 Atom2 Distance
N1 O2 1.350036
N1 C4 1.446396
N1 C3 1.336400
C3 H5 1.094308
C3 C6 1.503422
C4 H7 1.100040
C4 H9 1.099901
C4 H8 1.105860
C6 H12 1.098136
C6 H10 1.103083
C6 H11 1.098577
C13 C14 1.281601
C13 O15 1.198539
C14 C35 1.449078
Li16 O2 1.842903
Li16 O15 2.112692
Li16 O17 1.936567
Li16 O18 1.947433
O17 C19 1.414780
O17 C23 1.415663
O18 C27 1.416940
O18 C31 1.418144
C19 H22 1.098047
C19 H21 1.105215
C19 H20 1.104972
C23 H24 1.104917
C23 H26 1.105157
C23 H25 1.098469
C27 H28 1.104634
C27 H29 1.099070
C27 H30 1.104858
C31 H33 1.098966
C31 H34 1.104713
C31 H32 1.104105
C35 C36 1.409579
C35 C37 1.413908
C36 H39 1.091253
C36 C38 1.384020
C37 H41 1.092016
C37 C40 1.380310
C38 F47 1.331247
C38 C42 1.401042
C40 F46 1.331944
C40 C42 1.404318
C42 N43 1.453109
N43 O45 1.216701
N43 O44 1.216891

Solvation input

CPCM Dielectric -0.02608695355806Eh

Parameters:
Epsilon 7.4257
Refrac 1.4050
Epsilon function type CPCM

Radii (Å):
N 1.8900
O 2.2940
C 1.8500
H 1.2000
Li 1.8200
F 1.7300

Total SCF energy

Value Units
Total Energy -1351.50263779150600 Eh
Nuclear Repulsion 2418.95894873134284 Eh
Electronic Energy -3770.43415757385083 Eh
One Electron Energy -6658.30049073214195 Eh
Two Electron Energy 2887.86633315829113 Eh
Potential Energy -2689.47379242890202 Eh
Kinetic Energy 1337.97115463739578 Eh
Virial Ratio 2.01011343414035

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 55.958869012 -51.581384762 4.377484249
y -0.346156939 -0.166911756 -0.513068695
z -7.756649176 7.201313021 -0.555336155
μ [Debye] 11.291422617

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1351.50263779 Eh
Dispersion correction -0.09972478 Eh
Final Single Point Energy -1351.60232211 Eh
CPCM Dielectric -0.02608695 Eh
Nuclear Repulsion 2418.95894873 Eh
Zero point vibrational energy 0.36128337 Eh
Total enthalpy -1351.20958397 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05230685 Eh
Rotational entropy 0.01698291 Eh
Translational entropy 0.02072526 Eh
Final entropy 0.09001502 Eh
Final Gibbs free energy -1351.29875499 Eh

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