GENERAL INFO

Title: constrD21-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484844
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H21F2LiN2O6
Calculation type: Single point
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 1.384432
N1 C4 1.453049
N1 C3 1.448693
C3 C6 1.526999
C3 C14 1.543016
C3 H5 1.100767
C4 H7 1.101267
C4 H9 1.102033
C4 H8 1.109920
C6 H10 1.101849
C6 H12 1.100200
C6 H11 1.101609
C13 C14 1.339958
C13 O15 1.179475
C14 C35 1.469316
Li16 O18 1.907550
Li16 O2 1.807277
Li16 O15 2.227432
Li16 O17 1.919285
O17 C19 1.416815
O17 C23 1.416914
O18 C31 1.418421
O18 C27 1.414902
C19 H22 1.098329
C19 H20 1.104397
C19 H21 1.104597
C23 H25 1.099131
C23 H24 1.104477
C23 H26 1.104550
C27 H30 1.105015
C27 H28 1.104771
C27 H29 1.098755
C31 H32 1.104934
C31 H34 1.104705
C31 H33 1.098924
C35 C37 1.414836
C35 C36 1.409500
C36 C38 1.384198
C36 H39 1.089728
C37 C40 1.379105
C37 H41 1.092621
C38 F46 1.330636
C38 C42 1.400067
C40 F47 1.330915
C40 C42 1.404245
C42 N43 1.452180
N43 O45 1.216968
N43 O44 1.216887

Solvation input

CPCM Dielectric -0.02898137298825Eh

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 -1351.52925902476682 Eh
Nuclear Repulsion 2387.24279833874562 Eh
Electronic Energy -3738.74191832979159 Eh
One Electron Energy -6595.09643836539180 Eh
Two Electron Energy 2856.35452003560022 Eh
Potential Energy -2689.55288099899235 Eh
Kinetic Energy 1338.02362197422553 Eh
Virial Ratio 2.01009372093941

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 61.624938685 -56.059850824 5.565087861
y 4.629957628 -5.971091360 -1.341133732
z -6.904155733 6.041066363 -0.863089371
μ [Debye] 14.714741909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1351.52925902 Eh
Dispersion correction -0.0991231 Eh
Final Single Point Energy -1351.62838212 Eh
CPCM Dielectric -0.02898137 Eh
Nuclear Repulsion 2387.24279834 Eh
Zero point vibrational energy 0.36304581 Eh
Total enthalpy -1351.23471012 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05046875 Eh
Rotational entropy 0.01708011 Eh
Translational entropy 0.02072526 Eh
Final entropy 0.08827412 Eh
Final Gibbs free energy -1351.32298424 Eh

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