GENERAL INFO

Title: D14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484816
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H23LiN2O6
Calculation type: Geometry optimization 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 C4 1.458084
N1 O2 1.432945
N1 C3 1.486919
O2 C13 1.408873
C3 C6 1.527666
C3 H5 1.102254
C3 C14 1.516788
C4 H7 1.099304
C4 H9 1.099791
C4 H8 1.106329
C6 H10 1.102171
C6 H11 1.101375
C6 H12 1.101986
C13 C14 1.386466
C13 O15 1.250420
C14 C35 1.432320
Li16 O2 2.086832
Li16 O18 1.889811
Li16 O15 1.957570
Li16 O17 1.901566
O17 C23 1.416765
O17 C19 1.419062
O18 C31 1.419824
O18 C27 1.418316
C19 H20 1.104210
C19 H21 1.104463
C19 H22 1.098162
C23 H25 1.098844
C23 H26 1.104478
C23 H24 1.104243
C27 H30 1.104224
C27 H28 1.104118
C27 H29 1.099038
C31 H32 1.104142
C31 H34 1.104109
C31 H33 1.098664
C35 C36 1.423304
C35 C37 1.425136
C36 C38 1.384236
C36 H39 1.092266
C37 C40 1.382825
C37 H41 1.091001
C38 H44 1.091282
C38 C42 1.400758
C40 H43 1.091340
C40 C42 1.402630
C42 N45 1.447697
N45 O46 1.223385
N45 O47 1.223477

Solvation input

CPCM Dielectric -0.03247369357246Eh

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

Total SCF energy

Value Units
Total Energy -1153.28417073247465 Eh
Nuclear Repulsion 2077.11908710328589 Eh
Electronic Energy -3230.36797861058312 Eh
One Electron Energy -5699.97640299167870 Eh
Two Electron Energy 2469.60842438109557 Eh
Potential Energy -2294.16631356532525 Eh
Kinetic Energy 1140.88214283285038 Eh
Virial Ratio 2.01087056009907

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 37.227118439 -29.794510188 7.432608251
y -2.069851994 0.804826825 -1.265025169
z -14.740508882 12.020799867 -2.719709016
μ [Debye] 20.372597582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1153.28417073 Eh
Dispersion correction -0.09613859 Eh
Final Single Point Energy -1153.38151816 Eh
CPCM Dielectric -0.03247369 Eh
Nuclear Repulsion 2077.1190871 Eh
Zero point vibrational energy 0.38258841 Eh
Total enthalpy -1152.97022639 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04550531 Eh
Rotational entropy 0.01688289 Eh
Translational entropy 0.02058049 Eh
Final entropy 0.08296868 Eh
Final Gibbs free energy -1153.05346792 Eh

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