GENERAL INFO

Title: C21-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484810
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H21F2LiN2O6
Calculation type: Single point Minimum
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 1.302088
N1 C3 1.289974
N1 C4 1.465005
C3 H5 1.092202
C3 C6 1.484287
C4 H8 1.098348
C4 H7 1.098237
C4 H9 1.096718
C6 H12 1.103413
C6 H10 1.102190
C6 H11 1.097813
C13 C14 1.237462
C13 O15 1.232435
C14 C35 1.416615
Li16 O2 1.916099
Li16 O18 1.946582
Li16 O15 1.933306
Li16 O17 1.943232
O17 C19 1.415193
O17 C23 1.414068
O18 C31 1.416947
O18 C27 1.415728
C19 H21 1.105022
C19 H22 1.098048
C19 H20 1.105050
C23 H25 1.098426
C23 H24 1.105265
C23 H26 1.105223
C27 H30 1.105320
C27 H29 1.098631
C27 H28 1.104770
C31 H34 1.104785
C31 H33 1.098832
C31 H32 1.104309
C35 C36 1.417491
C35 C37 1.417680
C36 C38 1.380350
C36 H39 1.091293
C37 H41 1.091251
C37 C40 1.380030
C38 F47 1.332298
C38 C42 1.405247
C40 C42 1.405319
C40 F46 1.332538
C42 N43 1.449258
N43 O44 1.218281
N43 O45 1.217947

Solvation input

CPCM Dielectric -0.03282070134250Eh

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 -1351.53395865324137 Eh
Nuclear Repulsion 2351.66496564641102 Eh
Electronic Energy -3703.16445024621635 Eh
One Electron Energy -6524.18428176396537 Eh
Two Electron Energy 2821.01983151774903 Eh
Potential Energy -2689.50098426525437 Eh
Kinetic Energy 1337.96702561201278 Eh
Virial Ratio 2.01013996068776

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 61.800415562 -55.996483345 5.803932217
y -2.169549842 1.939069807 -0.230480035
z -7.497308696 5.586671775 -1.910636921
μ [Debye] 15.542275610

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1351.53395865 Eh
Dispersion correction -0.09455674 Eh
Final Single Point Energy -1351.6285154 Eh
CPCM Dielectric -0.0328207 Eh
Nuclear Repulsion 2351.66496565 Eh
Zero point vibrational energy 0.36349132 Eh
Total enthalpy -1351.23275147 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05422444 Eh
Rotational entropy 0.01709736 Eh
Translational entropy 0.02072526 Eh
Final entropy 0.09204706 Eh
Final Gibbs free energy -1351.32479853 Eh

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