GENERAL INFO

Title: /Catalytic_turnover/Deprotonation_at_C3/Gas phase ATS-TMP(H)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486457
Program: Orca 6.1.1 - RELEASE
Author: Le Roch, Mikaël: Tortajada Navarro, Andreu
Formula: C28H57LiN4
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 1.095882
C1 C8 1.549007
C1 C2 1.523791
C1 H24 1.093766
C2 H26 1.094343
C2 C3 1.454307
C2 H78 1.319160
C3 C5 1.368365
C3 C4 1.509192
C4 H32 1.092788
C4 H31 1.091309
C4 H30 1.089249
C5 C6 1.450971
C5 H27 1.086659
C6 C7 1.340887
C6 H28 1.089599
C7 H29 1.086625
C7 C8 1.509175
C8 C9 1.531017
C8 C10 1.533019
C9 H37 1.091626
C9 H38 1.092546
C9 H36 1.094928
C10 H34 1.086744
C10 H33 1.092671
C10 H35 1.094217
Li11 N16 2.189512
Li11 N20 2.168450
N12 C23 1.460081
N12 C13 1.460520
N12 C14 1.461809
C13 H56 1.089221
C13 H57 1.100421
C13 H58 1.088874
C14 C15 1.519941
C14 H52 1.101615
C14 H51 1.091930
C15 H50 1.100964
C15 N16 1.462450
C15 H49 1.091696
N16 C17 1.459601
N16 C18 1.467576
C17 H61 1.099666
C17 H60 1.089769
C17 H59 1.089005
C18 C19 1.517735
C18 H48 1.099559
C18 H47 1.089479
C19 N20 1.463108
C19 H46 1.101001
C19 H45 1.091928
N20 C22 1.464595
N20 C21 1.459315
C21 H44 1.090840
C21 H43 1.090768
C21 H42 1.099614
C22 H41 1.086834
C22 H40 1.098924
C22 H39 1.088913
C23 H55 1.089927
C23 H54 1.100014
C23 H53 1.089774
N62 C67 1.455320
N62 C63 1.452228
C63 C64 1.546052
C63 C75 1.534821
C63 C74 1.553380
C64 H72 1.095577
C64 C65 1.515236
C64 H73 1.095718
C65 H70 1.094243
C65 C66 1.515383
C65 H71 1.095551
C66 C67 1.544090
C66 H68 1.095972
C66 H69 1.095485
C67 C77 1.536410
C67 C76 1.551231
C74 H90 1.091891
C74 H88 1.090761
C74 H89 1.096042
C75 H85 1.086614
C75 H87 1.095568
C75 H86 1.091214
C76 H84 1.095579
C76 H82 1.089754
C76 H83 1.092014
C77 H79 1.087711
C77 H80 1.095133
C77 H81 1.091261

Total SCF energy

Value Units
Total Energy -1327.83970875287832 Eh
Nuclear Repulsion 3964.89204389423367 Eh
Electronic Energy -5292.73177449309787 Eh
One Electron Energy -9688.76284049010064 Eh
Two Electron Energy 4396.03106599700277 Eh
Potential Energy -2648.11631672702788 Eh
Kinetic Energy 1320.27660797414956 Eh
Virial Ratio 2.00572842140279

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 5.031048611 -0.955816710 4.075231901
y 4.996172434 -8.307467060 -3.311294625
z -8.235754882 12.250478728 4.014723846
μ [Debye] 16.800918446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1327.83970875 Eh
Dispersion correction -0.06666078 Eh
Final Single Point Energy -1327.90997486 Eh
Nuclear Repulsion 3964.89204389 Eh
Zero point vibrational energy 0.82376591 Eh
Total enthalpy -1327.04566252 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.06420602 Eh
Rotational entropy 0.01745037 Eh
Translational entropy 0.02102246 Eh
Final entropy 0.10267885 Eh
Final Gibbs free energy -1327.14834137 Eh

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