GENERAL INFO

Title: /Catalytic_turnover/Deprotonation_at_C3/Solvation A-neoallocimene-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486477
Program: Orca 6.1.0 - 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 1.554864
C1 H25 1.097608
C1 C2 1.496162
C1 H24 1.095404
C2 C3 1.352554
C2 H26 1.087145
C3 C5 1.437300
C3 C4 1.509894
C4 H30 1.094608
C4 H31 1.091758
C4 H32 1.095127
C5 C6 1.393664
C5 H27 1.087382
C6 H28 1.090286
C6 C7 1.393835
C7 C8 1.520340
C7 H29 1.092891
C8 C10 1.532623
C8 C9 1.534490
C9 H36 1.093639
C9 H37 1.094515
C9 H38 1.093466
C10 H35 1.095430
C10 H33 1.090993
C10 H34 1.095994
Li11 N16 2.192005
Li11 N12 2.198982
Li11 N20 2.157080
N12 C13 1.458818
N12 C14 1.463984
N12 C23 1.458769
C13 H56 1.090060
C13 H57 1.100941
C13 H58 1.089528
C14 C15 1.520370
C14 H52 1.101648
C14 H51 1.091925
C15 H50 1.100690
C15 N16 1.462307
C15 H49 1.091576
N16 C17 1.457448
N16 C18 1.468415
C17 H61 1.100499
C17 H60 1.090988
C17 H59 1.089702
C18 H48 1.098143
C18 H47 1.090199
C18 C19 1.520691
C19 H45 1.093419
C19 H46 1.101419
C19 N20 1.464051
N20 C21 1.455870
N20 C22 1.460146
C21 H42 1.101408
C21 H44 1.089438
C21 H43 1.089094
C22 H41 1.090820
C22 H39 1.090542
C22 H40 1.101113
C23 H55 1.090312
C23 H54 1.100754
C23 H53 1.090559
C62 H75 1.090545
C62 C63 1.500203
C62 H77 1.094616
C62 H76 1.094886
C63 C65 1.339424
C63 C64 1.500141
C64 H72 1.088513
C64 H74 1.094096
C64 H73 1.094578
C65 H78 1.088366
C65 C66 1.454594
C66 H79 1.084308
C66 C67 1.340611
C67 H80 1.086012
C67 C68 1.463048
C68 C71 1.504258
C68 C69 1.340474
C69 C70 1.493829
C69 H84 1.087613
C70 H86 1.089085
C70 H85 1.093457
C70 H87 1.094764
C71 H81 1.089820
C71 H82 1.093744
C71 H83 1.093668

Solvation input

CPCM Dielectric -0.02200650150627Eh

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 -1309.44536401445544 Eh
Nuclear Repulsion 3771.57735951461927 Eh
Electronic Energy -5080.98277244116071 Eh
One Electron Energy -9276.32224604598014 Eh
Two Electron Energy 4195.33947360481943 Eh
Potential Energy -2612.24943006191779 Eh
Kinetic Energy 1302.80406604746236 Eh
Virial Ratio 2.00509769514854

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.165082045 -2.924157863 5.240924182
y -4.900698680 4.713223909 -0.187474770
z 2.269511861 -0.952826823 1.316685038
μ [Debye] 13.743606043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1309.44536401 Eh
Dispersion correction -0.0599562 Eh
Final Single Point Energy -1309.50537125 Eh
CPCM Dielectric -0.0220065 Eh
Nuclear Repulsion 3771.57735951 Eh
Zero point vibrational energy 0.78791805 Eh
Total enthalpy -1308.67422096 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.07126999 Eh
Rotational entropy 0.0174973 Eh
Translational entropy 0.0210068 Eh
Final entropy 0.1097741 Eh
Final Gibbs free energy -1308.78399506 Eh

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