GENERAL INFO

Title: D18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484818
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H29LiN2O4
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 1.457563
N1 O2 1.428882
N1 C3 1.487372
O2 C13 1.429547
C3 C6 1.528623
C3 H5 1.103373
C3 C14 1.516413
C4 H7 1.099671
C4 H9 1.100080
C4 H8 1.106392
C6 H10 1.102664
C6 H11 1.101487
C6 H12 1.102072
C13 O15 1.263285
C13 C14 1.368309
C14 C35 1.461492
Li16 O2 2.055442
Li16 O18 1.899004
Li16 O15 1.938666
Li16 O17 1.905046
O17 C23 1.415336
O17 C19 1.418418
O18 C31 1.418982
O18 C27 1.417078
C19 H21 1.104699
C19 H20 1.104376
C19 H22 1.098309
C23 H25 1.098858
C23 H26 1.104745
C23 H24 1.104497
C27 H30 1.104485
C27 H28 1.104355
C27 H29 1.099025
C31 H32 1.104339
C31 H34 1.104385
C31 H33 1.098662
C35 C36 1.408359
C35 C37 1.411272
C36 C38 1.395927
C36 H39 1.094136
C37 C40 1.393295
C37 H41 1.092876
C38 H44 1.091191
C38 C42 1.411063
C40 H43 1.091273
C40 C42 1.413322
C42 N45 1.394994
N45 C46 1.447687
N45 C47 1.447890
C46 H48 1.098786
C46 H50 1.109366
C46 H49 1.102272
C47 H52 1.109277
C47 H53 1.102096
C47 H51 1.098667

Solvation input

CPCM Dielectric -0.03344830714937Eh

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 -1082.80819400562905 Eh
Nuclear Repulsion 2104.92887591186764 Eh
Electronic Energy -3187.70057654751508 Eh
One Electron Energy -5658.42814787810403 Eh
Two Electron Energy 2470.72757133058894 Eh
Potential Energy -2152.91838629781523 Eh
Kinetic Energy 1070.11019229218596 Eh
Virial Ratio 2.01186606931221

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.410298485 1.651708969 3.062007453
y -5.624367013 3.541301206 -2.083065806
z -6.685375690 5.130413574 -1.554962117
μ [Debye] 10.209349276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1082.80819401 Eh
Dispersion correction -0.1052031 Eh
Final Single Point Energy -1082.91884096 Eh
CPCM Dielectric -0.03344831 Eh
Nuclear Repulsion 2104.92887591 Eh
Zero point vibrational energy 0.45313396 Eh
Total enthalpy -1082.43187801 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04840452 Eh
Rotational entropy 0.0168962 Eh
Translational entropy 0.0205723 Eh
Final entropy 0.08587302 Eh
Final Gibbs free energy -1082.5171145 Eh

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