GENERAL INFO

Title: /Catalytic_turnover/Deprotonation_at_C3/Gas phase B-TMP(H)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486458
Program: Orca 6.1.1 - RELEASE
Author: Le Roch, Mikaël: Tortajada Navarro, Andreu
Formula: C28H57LiN4
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 H25 1.094710
C1 C8 1.541316
C1 C2 1.521323
C1 H24 1.093700
C2 H26 1.095324
C2 C3 1.491251
C2 H78 1.116233
C3 C5 1.346361
C3 C4 1.502722
C4 H30 1.092492
C4 H32 1.092857
C4 H31 1.090864
C5 H27 1.087484
C5 C6 1.460059
C6 H28 1.087929
C6 C7 1.338430
C7 H29 1.087338
C7 C8 1.509742
C8 C9 1.531716
C8 C10 1.531889
C9 H37 1.091215
C9 H38 1.092448
C9 H36 1.094432
C10 H33 1.092616
C10 H34 1.087480
C10 H35 1.094595
Li11 N16 2.181769
Li11 N20 2.144575
N12 C14 1.464056
N12 C23 1.462208
N12 C13 1.461242
C13 H57 1.099812
C13 H58 1.089353
C13 H56 1.089584
C14 C15 1.520108
C14 H52 1.101027
C14 H51 1.091864
C15 H49 1.091544
C15 H50 1.100356
C15 N16 1.462905
N16 C17 1.459518
N16 C18 1.469194
C17 H59 1.089461
C17 H61 1.099340
C17 H60 1.089636
C18 C19 1.517636
C18 H48 1.099002
C18 H47 1.089810
C19 H46 1.100684
C19 H45 1.092485
C19 N20 1.463965
N20 C21 1.461706
N20 C22 1.467499
C21 H44 1.091100
C21 H42 1.099006
C21 H43 1.090515
C22 H41 1.087614
C22 H40 1.097817
C22 H39 1.091063
C23 H53 1.089708
C23 H54 1.099299
C23 H55 1.089728
N62 C63 1.440917
N62 C67 1.443908
C63 C64 1.548553
C63 C75 1.538031
C63 C74 1.560069
C64 C65 1.517410
C64 H73 1.096073
C64 H72 1.096447
C65 H70 1.094926
C65 C66 1.517596
C65 H71 1.096382
C66 H69 1.096113
C66 C67 1.546032
C66 H68 1.096387
C67 C77 1.536656
C67 C76 1.556493
C74 H89 1.097631
C74 H90 1.093241
C74 H88 1.093459
C75 H85 1.090167
C75 H87 1.097219
C75 H86 1.091404
C76 H84 1.097024
C76 H82 1.092304
C76 H83 1.092771
C77 H79 1.091190
C77 H80 1.096669
C77 H81 1.091415

Total SCF energy

Value Units
Total Energy -1327.84758267961320 Eh
Nuclear Repulsion 3964.36411998823814 Eh
Electronic Energy -5292.21172567901613 Eh
One Electron Energy -9687.38407975722293 Eh
Two Electron Energy 4395.17235407820681 Eh
Potential Energy -2649.10466655749406 Eh
Kinetic Energy 1321.25708387788086 Eh
Virial Ratio 2.00498805181985

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 5.049582791 -1.110519967 3.939062824
y 4.988263742 -9.551077876 -4.562814134
z -8.464699289 13.753349331 5.288650042
μ [Debye] 20.382828251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1327.84758268 Eh
Dispersion correction -0.06541795 Eh
Final Single Point Energy -1327.91899806 Eh
Nuclear Repulsion 3964.36411999 Eh
Zero point vibrational energy 0.82718171 Eh
Total enthalpy -1327.05044029 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.06617673 Eh
Rotational entropy 0.01748149 Eh
Translational entropy 0.02102246 Eh
Final entropy 0.10468067 Eh
Final Gibbs free energy -1327.15512096 Eh

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