GENERAL INFO

Title: /Catalytic_turnover/Deprotonation_at_C3/Solvation ATS-neoallocimene-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486476
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 1.096918
C1 C2 1.514742
C1 H24 1.098439
C1 C8 1.546553
C2 C3 1.427715
C2 H26 1.093420
C2 H87 1.409428
C3 C4 1.509850
C3 C5 1.374471
C4 H31 1.094386
C4 H30 1.093558
C4 H32 1.091320
C5 H27 1.086897
C5 C6 1.442191
C6 H28 1.088024
C6 C7 1.348502
C7 H29 1.087565
C7 C8 1.509558
C8 C9 1.531128
C8 C10 1.530442
C9 H36 1.094207
C9 H37 1.092930
C9 H38 1.093522
C10 H35 1.094341
C10 H34 1.090886
C10 H33 1.092691
Li11 N12 2.183163
Li11 N16 2.190363
Li11 N20 2.163273
N12 C14 1.465723
N12 C23 1.461809
N12 C13 1.460330
C13 H57 1.100236
C13 H56 1.089868
C13 H58 1.089912
C14 H52 1.100952
C14 H51 1.091309
C14 C15 1.520413
C15 N16 1.464970
C15 H49 1.091301
C15 H50 1.100029
N16 C18 1.470123
N16 C17 1.458713
C17 H61 1.099869
C17 H60 1.089773
C17 H59 1.090534
C18 H47 1.089735
C18 C19 1.518706
C18 H48 1.097914
C19 H46 1.101059
C19 H45 1.093188
C19 N20 1.464770
N20 C22 1.461101
N20 C21 1.459645
C21 H42 1.100410
C21 H44 1.088632
C21 H43 1.089328
C22 H39 1.089561
C22 H40 1.099896
C22 H41 1.089243
C23 H55 1.089634
C23 H53 1.090269
C23 H54 1.099816
C62 H76 1.096519
C62 H75 1.091395
C62 C63 1.501602
C62 H77 1.095469
C63 C65 1.341021
C63 C64 1.501009
C64 H74 1.095168
C64 H73 1.095377
C64 H72 1.089143
C65 H78 1.089632
C65 C66 1.451381
C66 H79 1.085383
C66 C67 1.351601
C67 C68 1.438132
C67 H80 1.089395
C68 C71 1.504727
C68 C69 1.370335
C69 C70 1.428904
C69 H84 1.091228
C70 H85 1.090326
C70 H86 1.090569
C71 H83 1.098337
C71 H82 1.095550
C71 H81 1.091748

Solvation input

CPCM Dielectric -0.02053089094597Eh

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 -1309.38899269298236 Eh
Nuclear Repulsion 3845.29133409579890 Eh
Electronic Energy -5154.64311085704503 Eh
One Electron Energy -9423.07550256489594 Eh
Two Electron Energy 4268.43239170785091 Eh
Potential Energy -2612.21702781455406 Eh
Kinetic Energy 1302.82803512157193 Eh
Virial Ratio 2.00503593520752

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.139577742 -4.423574809 3.716002934
y -3.023499116 6.445587377 3.422088260
z 2.460881625 0.947442592 3.408324216
μ [Debye] 15.489550970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1309.38899269 Eh
Dispersion correction -0.06260926 Eh
Final Single Point Energy -1309.45367847 Eh
CPCM Dielectric -0.02053089 Eh
Nuclear Repulsion 3845.2913341 Eh
Zero point vibrational energy 0.78319509 Eh
Total enthalpy -1308.62827339 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.06919575 Eh
Rotational entropy 0.01743871 Eh
Translational entropy 0.0210068 Eh
Final entropy 0.10764126 Eh
Final Gibbs free energy -1308.73591465 Eh

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