GENERAL INFO

Title: C6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484811
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H26LiNO5
Calculation type: Geometry optimization
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 1.302711
N1 C4 1.464646
N1 C3 1.289788
C3 H5 1.092068
C3 C6 1.484055
C4 H9 1.096831
C4 H7 1.098295
C4 H8 1.098156
C6 H12 1.103524
C6 H10 1.102218
C6 H11 1.097882
C13 C14 1.233644
C13 O15 1.246802
C14 C35 1.439068
Li16 O2 1.923262
Li16 O18 1.957695
Li16 O15 1.912288
Li16 O17 1.949856
O17 C19 1.414741
O17 C23 1.412808
O18 C31 1.416269
O18 C27 1.415165
C19 H21 1.105318
C19 H22 1.098028
C19 H20 1.104960
C23 H26 1.105554
C23 H25 1.098421
C23 H24 1.105520
C27 H30 1.105425
C27 H29 1.098525
C27 H28 1.104976
C31 H34 1.104994
C31 H33 1.098777
C31 H32 1.104450
C35 C37 1.415470
C35 C36 1.407156
C36 C38 1.399216
C36 H39 1.093867
C37 H41 1.093962
C37 C40 1.389471
C38 H44 1.091428
C38 C42 1.398617
C40 H43 1.093709
C40 C42 1.403176
C42 O45 1.363586
O45 C46 1.415061
C46 H49 1.103909
C46 H48 1.098453
C46 H47 1.103927

Solvation input

CPCM Dielectric -0.03475083778178Eh

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 -1063.30530391432467 Eh
Nuclear Repulsion 1907.27826183408888 Eh
Electronic Energy -2970.54613941397656 Eh
One Electron Energy -5239.35296333739825 Eh
Two Electron Energy 2268.80682392342169 Eh
Potential Energy -2114.37166277881624 Eh
Kinetic Energy 1051.06635886449135 Eh
Virial Ratio 2.01164431241340

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 12.002506295 -10.264592380 1.737913915
y -0.529358202 0.738027579 0.208669376
z -6.673436247 4.186705433 -2.486730814
μ [Debye] 7.729623109

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1063.30530391 Eh
Dispersion correction -0.09382829 Eh
Final Single Point Energy -1063.39916124 Eh
CPCM Dielectric -0.03475084 Eh
Nuclear Repulsion 1907.27826183 Eh
Zero point vibrational energy 0.40910094 Eh
Total enthalpy -1062.96042133 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04849948 Eh
Rotational entropy 0.01677619 Eh
Translational entropy 0.0205156 Eh
Final entropy 0.08579128 Eh
Final Gibbs free energy -1063.04621261 Eh

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