GENERAL INFO

Title: /Catalytic_turnover/Deprotonation_at_C3/Solvation B-neoallocimene-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486478
Program: Orca 6.1.0 - 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 1.538777
C1 H24 1.094069
C1 H25 1.094485
C1 C2 1.520700
C2 C3 1.498696
C2 H26 1.095263
C2 H87 1.098558
C3 C5 1.341038
C3 C4 1.501767
C4 H31 1.094825
C4 H32 1.090561
C4 H30 1.093945
C5 C6 1.463339
C5 H27 1.087463
C6 H28 1.086693
C6 C7 1.338219
C7 H29 1.087627
C7 C8 1.508759
C8 C10 1.531776
C8 C9 1.531318
C9 H38 1.093395
C9 H37 1.092264
C9 H36 1.093257
C10 H33 1.092646
C10 H35 1.093697
C10 H34 1.091117
Li11 N16 2.149139
Li11 N12 2.157981
Li11 N20 2.124955
N12 C13 1.460421
N12 C14 1.466124
N12 C23 1.463684
C13 H57 1.099895
C13 H56 1.090584
C13 H58 1.090095
C14 C15 1.520338
C14 H52 1.100523
C14 H51 1.091874
C15 H50 1.099612
C15 N16 1.465815
C15 H49 1.091350
N16 C17 1.458423
N16 C18 1.469758
C17 H61 1.099698
C17 H60 1.090340
C17 H59 1.090447
C18 H48 1.098669
C18 H47 1.089695
C18 C19 1.518955
C19 H46 1.100654
C19 H45 1.092912
C19 N20 1.464644
N20 C21 1.462203
N20 C22 1.461134
C21 H44 1.089723
C21 H42 1.099687
C21 H43 1.089683
C22 H41 1.089172
C22 H39 1.091093
C22 H40 1.099538
C23 H55 1.090115
C23 H54 1.099258
C23 H53 1.089899
C62 H75 1.092433
C62 C63 1.502451
C62 H77 1.097353
C62 H76 1.098195
C63 C65 1.348787
C63 C64 1.501824
C64 H72 1.090590
C64 H74 1.096737
C64 H73 1.097112
C65 H78 1.091858
C65 C66 1.439441
C66 H79 1.085794
C66 C67 1.381314
C67 H80 1.092167
C67 C68 1.396967
C68 C71 1.504411
C68 C69 1.425851
C69 C70 1.361421
C69 H84 1.092311
C70 H86 1.085589
C70 H85 1.083699
C71 H83 1.102247
C71 H82 1.098465
C71 H81 1.093417

Solvation input

CPCM Dielectric -0.03136877964039Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
Li 1.8200
N 1.8900
H 1.2000

Total SCF energy

Value Units
Total Energy -1309.42754074764753 Eh
Nuclear Repulsion 3796.51300623604675 Eh
Electronic Energy -5105.89191418742575 Eh
One Electron Energy -9324.22707952962446 Eh
Two Electron Energy 4218.33516534219871 Eh
Potential Energy -2612.20712842178546 Eh
Kinetic Energy 1302.77958767413770 Eh
Virial Ratio 2.00510289932112

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 6.836709249 -6.315075579 0.521633670
y -2.694531757 8.886064331 6.191532574
z 2.829484469 1.849205492 4.678689961
μ [Debye] 19.770110245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1309.42754075 Eh
Dispersion correction -0.06163823 Eh
Final Single Point Energy -1309.48927786 Eh
CPCM Dielectric -0.03136878 Eh
Nuclear Repulsion 3796.51300624 Eh
Zero point vibrational energy 0.78822957 Eh
Total enthalpy -1308.65807597 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.07046878 Eh
Rotational entropy 0.01746146 Eh
Translational entropy 0.0210068 Eh
Final entropy 0.10893704 Eh
Final Gibbs free energy -1308.76701301 Eh

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