GENERAL INFO

Title: constrD8_178-0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503513
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H24LiNO4
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 C4 1.453329
N1 O2 1.384752
N1 C3 1.451370
C3 H5 1.101282
C3 C6 1.527830
C3 C14 1.539559
C4 H8 1.109849
C4 H7 1.101296
C4 H9 1.102105
C6 H10 1.102103
C6 H12 1.100170
C6 H11 1.101448
C13 O15 1.187456
C13 C14 1.335612
C14 C35 1.481147
Li16 O18 1.911108
Li16 O2 1.812518
Li16 O17 1.924134
Li16 O15 2.146496
O17 C19 1.416316
O17 C23 1.416087
O18 C31 1.418146
O18 C27 1.414346
C19 H21 1.104739
C19 H20 1.104526
C19 H22 1.098127
C23 H25 1.099128
C23 H26 1.104733
C23 H24 1.104508
C27 H30 1.105060
C27 H29 1.098811
C27 H28 1.104843
C31 H32 1.104942
C31 H34 1.104805
C31 H33 1.098937
C35 C36 1.408239
C35 C37 1.412796
C36 H39 1.091449
C36 C38 1.393400
C37 C40 1.388190
C37 H41 1.094441
C38 H44 1.093341
C38 C42 1.402813
C40 H43 1.093279
C40 C42 1.406877
C42 C45 1.443082
C45 C46 1.212570
C46 H47 1.079168

Solvation input

CPCM Dielectric -0.02723029877784Eh

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 -1024.95181045542654 Eh
Nuclear Repulsion 1868.65289936710042 Eh
Electronic Energy -2893.57630602326708 Eh
One Electron Energy -5107.77067554622499 Eh
Two Electron Energy 2214.19436952295791 Eh
Potential Energy -2037.97439305707212 Eh
Kinetic Energy 1013.02258260164558 Eh
Virial Ratio 2.01177587554183

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 23.421144497 -20.903974571 2.517169926
y -3.772309774 1.306113246 -2.466196528
z -5.805286000 5.235090203 -0.570195797
μ [Debye] 9.073682361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1024.95181046 Eh
Dispersion correction -0.09829416 Eh
Final Single Point Energy -1025.05010462 Eh
CPCM Dielectric -0.0272303 Eh
Nuclear Repulsion 1868.65289937 Eh
Zero point vibrational energy 0.38605654 Eh
Total enthalpy -1024.63669261 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04328905 Eh
Rotational entropy 0.01670081 Eh
Translational entropy 0.02048872 Eh
Final entropy 0.08047858 Eh
Final Gibbs free energy -1024.71717119 Eh

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