GENERAL INFO

Title: /Catalytic_turnover/Deprotonation_at_C3/Solvation B-neoallocimene-CPCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486475
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 1.539146
C1 H24 1.094133
C1 H25 1.094297
C1 C2 1.520926
C2 C3 1.498837
C2 H26 1.095361
C2 H87 1.098882
C3 C5 1.341134
C3 C4 1.502782
C4 H31 1.094593
C4 H32 1.090252
C4 H30 1.093552
C5 C6 1.463607
C5 H27 1.087516
C6 H28 1.086462
C6 C7 1.337970
C7 H29 1.087388
C7 C8 1.508680
C8 C10 1.531492
C8 C9 1.531521
C9 H38 1.093003
C9 H37 1.091879
C9 H36 1.093003
C10 H33 1.092214
C10 H35 1.093473
C10 H34 1.091263
Li11 N16 2.142545
Li11 N12 2.153088
Li11 N20 2.130232
N12 C13 1.462103
N12 C14 1.466615
N12 C23 1.464510
C13 H57 1.099320
C13 H56 1.090365
C13 H58 1.089891
C14 C15 1.520998
C14 H52 1.100332
C14 H51 1.091958
C15 H50 1.099436
C15 N16 1.466049
C15 H49 1.091231
N16 C17 1.459695
N16 C18 1.470086
C17 H61 1.099126
C17 H60 1.089884
C17 H59 1.090397
C18 H47 1.089692
C18 H48 1.098338
C18 C19 1.518850
C19 H45 1.093022
C19 H46 1.100458
C19 N20 1.465078
N20 C21 1.462705
N20 C22 1.462538
C21 H42 1.099332
C21 H44 1.089484
C21 H43 1.089648
C22 H41 1.088936
C22 H39 1.090558
C22 H40 1.099032
C23 H54 1.098817
C23 H55 1.090203
C23 H53 1.090171
C62 H75 1.092114
C62 C63 1.502639
C62 H77 1.097106
C62 H76 1.098251
C63 C65 1.348185
C63 C64 1.501909
C64 H74 1.096900
C64 H73 1.096656
C64 H72 1.090176
C65 H78 1.091922
C65 C66 1.439191
C66 H79 1.085838
C66 C67 1.381276
C67 H80 1.092442
C67 C68 1.396750
C68 C71 1.504685
C68 C69 1.425994
C69 C70 1.361002
C69 H84 1.092385
C70 H85 1.083145
C70 H86 1.085178
C71 H83 1.102247
C71 H82 1.098300
C71 H81 1.092943

Solvation input

CPCM Dielectric -0.02488437418715Eh

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 -1309.40412443865989 Eh
Nuclear Repulsion 3812.18615138105770 Eh
Electronic Energy -5121.56538182497752 Eh
One Electron Energy -9355.65929609961313 Eh
Two Electron Energy 4234.09391427463561 Eh
Potential Energy -2612.19986944905986 Eh
Kinetic Energy 1302.79574501039997 Eh
Virial Ratio 2.00507246009481

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 7.049126097 -6.321154999 0.727971098
y -2.671983689 8.861055206 6.189071517
z 2.829113675 1.930926296 4.760039970
μ [Debye] 19.932061101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1309.40412444 Eh
Dispersion correction -0.06247451 Eh
Final Single Point Energy -1309.46671057 Eh
CPCM Dielectric -0.02488437 Eh
Nuclear Repulsion 3812.18615138 Eh
Zero point vibrational energy 0.78856657 Eh
Total enthalpy -1308.63524778 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.07043255 Eh
Rotational entropy 0.01744376 Eh
Translational entropy 0.0210068 Eh
Final entropy 0.10888312 Eh
Final Gibbs free energy -1308.7441309 Eh

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