GENERAL INFO

Title: /Catalytic_turnover/Deprotonation_at_C3/Solvation ATS-neoallocimene-CPCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486473
Program: Orca 6.1.0 - RELEASE
Author: Le Roch, Mikaël: Tortajada Navarro, Andreu
Formula: C29H54LiN3
Calculation type: Geometry optimization TS
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 H25 1.096817
C1 C2 1.514250
C1 H24 1.098683
C1 C8 1.546173
C2 C3 1.427691
C2 H26 1.093388
C2 H87 1.406217
C3 C4 1.510730
C3 C5 1.374263
C4 H31 1.094312
C4 H30 1.093117
C4 H32 1.091047
C5 H27 1.086904
C5 C6 1.442436
C6 H28 1.087897
C6 C7 1.348065
C7 H29 1.087453
C7 C8 1.509183
C8 C9 1.531420
C8 C10 1.530060
C9 H36 1.093893
C9 H37 1.092628
C9 H38 1.093246
C10 H35 1.094085
C10 H34 1.090284
C10 H33 1.092608
Li11 N12 2.177057
Li11 N16 2.192947
Li11 N20 2.169279
N12 C14 1.466107
N12 C23 1.462761
N12 C13 1.461758
C13 H57 1.099755
C13 H56 1.089632
C13 H58 1.089617
C14 H52 1.100787
C14 H51 1.091465
C14 C15 1.520467
C15 H49 1.091258
C15 N16 1.465034
C15 H50 1.099929
N16 C17 1.459816
N16 C18 1.470347
C17 H61 1.099373
C17 H60 1.089464
C17 H59 1.090349
C18 H47 1.089865
C18 C19 1.518633
C18 H48 1.097713
C19 H46 1.100970
C19 H45 1.093249
C19 N20 1.465167
N20 C22 1.462045
N20 C21 1.460656
C21 H42 1.099953
C21 H44 1.088508
C21 H43 1.089543
C22 H39 1.089336
C22 H40 1.099467
C22 H41 1.088788
C23 H55 1.089827
C23 H53 1.090077
C23 H54 1.099476
C62 H76 1.096380
C62 H75 1.091041
C62 C63 1.501998
C62 H77 1.095076
C63 C65 1.340828
C63 C64 1.501244
C64 H74 1.095422
C64 H73 1.094816
C64 H72 1.088551
C65 H78 1.089790
C65 C66 1.451214
C66 H79 1.085287
C66 C67 1.351337
C67 C68 1.437855
C67 H80 1.089474
C68 C71 1.505173
C68 C69 1.370296
C69 C70 1.428342
C69 H84 1.091305
C70 H85 1.090046
C70 H86 1.090163
C71 H83 1.098430
C71 H82 1.095269
C71 H81 1.091371

Solvation input

CPCM Dielectric -0.01576366981317Eh

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 -1309.36808536087574 Eh
Nuclear Repulsion 3845.29133409579890 Eh
Electronic Energy -5154.64362258442270 Eh
One Electron Energy -9423.01275483642894 Eh
Two Electron Energy 4268.36913225200624 Eh
Potential Energy -2612.19239508530791 Eh
Kinetic Energy 1302.82430972443240 Eh
Virial Ratio 2.00502276138663

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.153195038 -4.505507533 3.647687505
y -2.877765647 6.331164774 3.453399127
z 2.367273554 0.993360421 3.360633975
μ [Debye] 15.361683872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1309.36808536 Eh
Dispersion correction -0.06306816 Eh
Final Single Point Energy -1309.43239662 Eh
CPCM Dielectric -0.01576367 Eh
Nuclear Repulsion 3845.2913341 Eh
Zero point vibrational energy 0.78370836 Eh
Total enthalpy -1308.60664796 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.06831937 Eh
Rotational entropy 0.01742813 Eh
Translational entropy 0.0210068 Eh
Final entropy 0.1067543 Eh
Final Gibbs free energy -1308.71340226 Eh

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