GENERAL INFO

Title: /Catalytic_turnover/Deprotonation_at_C3/Solvation A-neoallocimene-CPCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486474
Program: Orca 6.1.1 - RELEASE
Author: Le Roch, Mikaël: Tortajada Navarro, Andreu
Formula: C29H54LiN3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C8 1.554896
C1 H25 1.097575
C1 C2 1.496129
C1 H24 1.095465
C2 C3 1.351942
C2 H26 1.087126
C3 C5 1.437121
C3 C4 1.510282
C4 H30 1.094094
C4 H31 1.091463
C4 H32 1.094997
C5 C6 1.392503
C5 H27 1.087304
C6 H28 1.090131
C6 C7 1.394024
C7 C8 1.519574
C7 H29 1.093320
C8 C10 1.532014
C8 C9 1.534986
C9 H36 1.093304
C9 H37 1.094147
C9 H38 1.093056
C10 H33 1.090689
C10 H35 1.095132
C10 H34 1.095914
Li11 N16 2.195744
Li11 N12 2.195026
Li11 N20 2.156159
N12 C14 1.464015
N12 C13 1.460049
N12 C23 1.459728
C13 H56 1.089788
C13 H57 1.100444
C13 H58 1.089331
C14 C15 1.520496
C14 H52 1.101576
C14 H51 1.091827
C15 H50 1.100599
C15 N16 1.461812
C15 H49 1.091672
N16 C17 1.458263
N16 C18 1.468575
C17 H61 1.100007
C17 H60 1.090803
C17 H59 1.089288
C18 H48 1.097812
C18 H47 1.090407
C18 C19 1.521217
C19 H45 1.093532
C19 H46 1.101362
C19 N20 1.464086
N20 C21 1.456401
N20 C22 1.460911
C21 H43 1.088727
C21 H42 1.100979
C21 H44 1.089229
C22 H41 1.091013
C22 H39 1.090481
C22 H40 1.100812
C23 H54 1.100366
C23 H55 1.090195
C23 H53 1.090593
C62 H76 1.094565
C62 H75 1.090148
C62 C63 1.500860
C62 H77 1.094222
C63 C65 1.338939
C63 C64 1.500501
C64 H74 1.094047
C64 H72 1.088051
C64 H73 1.093959
C65 H78 1.088277
C65 C66 1.454291
C66 C67 1.340551
C66 H79 1.084214
C67 H80 1.086138
C67 C68 1.462824
C68 C71 1.504407
C68 C69 1.339610
C69 C70 1.494337
C69 H84 1.087516
C70 H86 1.088814
C70 H85 1.092777
C70 H87 1.094810
C71 H81 1.089478
C71 H82 1.093283
C71 H83 1.093689

Solvation input

CPCM Dielectric -0.01600721033712Eh

Parameters:
Epsilon 2.3600
Refrac 1.4780
Epsilon function type CPCM

Radii (Å):
C 2.0400
Li 2.1840
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -1309.40612182720292 Eh
Nuclear Repulsion 3821.56330580722806 Eh
Electronic Energy -5130.95337637203920 Eh
One Electron Energy -9376.13935898367890 Eh
Two Electron Energy 4245.18598261163970 Eh
Potential Energy -2612.29304730731701 Eh
Kinetic Energy 1302.88692548011409 Eh
Virial Ratio 2.00500365474516

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.196247853 -3.034549328 5.161698525
y -4.804249328 4.600956675 -0.203292653
z 2.372397323 -0.986441985 1.385955338
μ [Debye] 13.594540354

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1309.40612183 Eh
Dispersion correction -0.0609276 Eh
Final Single Point Energy -1309.48323291 Eh
CPCM Dielectric -0.01600721 Eh
Nuclear Repulsion 3821.56330581 Eh
Zero point vibrational energy 0.78788482 Eh
Total enthalpy -1308.65208435 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.07121812 Eh
Rotational entropy 0.0174793 Eh
Translational entropy 0.0210068 Eh
Final entropy 0.10970422 Eh
Final Gibbs free energy -1308.76178857 Eh

Report data Creative Commons License
This HTML file Creative Commons License