GENERAL INFO

Title: TSCD18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484829
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H29LiN2O4
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 1.352011
N1 C3 1.334883
N1 C4 1.446259
C3 H5 1.094243
C3 C6 1.502604
C4 H9 1.099981
C4 H8 1.105384
C4 H7 1.100446
C6 H11 1.098688
C6 H12 1.098164
C6 H10 1.103312
C13 O15 1.212476
C13 C14 1.271960
C14 C35 1.464128
Li16 O18 1.961952
Li16 O17 1.946007
Li16 O2 1.859964
Li16 O15 2.048186
O17 C19 1.413547
O17 C23 1.414080
O18 C27 1.416002
O18 C31 1.417354
C19 H21 1.105552
C19 H22 1.098104
C19 H20 1.105183
C23 H26 1.105529
C23 H25 1.098371
C23 H24 1.105196
C27 H30 1.104803
C27 H28 1.104866
C27 H29 1.098919
C31 H33 1.098925
C31 H34 1.105031
C31 H32 1.104115
C35 C36 1.404259
C35 C37 1.407887
C36 C38 1.394996
C36 H39 1.094631
C37 H41 1.095086
C37 C40 1.391656
C38 H44 1.090800
C38 C42 1.413468
C40 C42 1.416076
C40 H43 1.090843
C42 N45 1.384725
N45 C46 1.448202
N45 C47 1.448145
C46 H50 1.103059
C46 H49 1.107826
C46 H48 1.098087
C47 H51 1.098115
C47 H52 1.102908
C47 H53 1.107897

Solvation input

CPCM Dielectric -0.02445115281206Eh

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 -1082.73238590270148 Eh
Nuclear Repulsion 2108.06790061242737 Eh
Electronic Energy -3190.77287149179301 Eh
One Electron Energy -5664.38740702463383 Eh
Two Electron Energy 2473.61453553284082 Eh
Potential Energy -2152.65884017402914 Eh
Kinetic Energy 1069.92645427132743 Eh
Virial Ratio 2.01196898308314

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -2.202712971 1.818902886 -0.383810085
y -6.481930222 4.853993800 -1.627936421
z -8.498087361 7.285820585 -1.212266776
μ [Debye] 5.250568393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1082.7323859 Eh
Dispersion correction -0.10816974 Eh
Final Single Point Energy -1082.84075039 Eh
CPCM Dielectric -0.02445115 Eh
Nuclear Repulsion 2108.06790061 Eh
Zero point vibrational energy 0.44782882 Eh
Total enthalpy -1082.36312204 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05193703 Eh
Rotational entropy 0.01679474 Eh
Translational entropy 0.0205723 Eh
Final entropy 0.08930407 Eh
Final Gibbs free energy -1082.44961705 Eh

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