GENERAL INFO

Title: /optimization_minima I3_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492715
Program: Orca 6.0.1 - RELEASE
Author: Narayanan S J, Jishnu: Major, Dan Thomas
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H21 1.092201
C1 H22 1.090866
C1 C2 1.331280
C2 C3 1.513743
C2 H23 1.096552
C3 C5 1.530201
C3 C20 1.538248
C3 C4 1.538004
C4 H25 1.101841
C4 H24 1.099595
C4 H26 1.099032
C5 H28 1.099410
C5 H27 1.102117
C5 C6 1.527398
C6 H29 1.114250
C6 H30 1.097121
C6 C7 1.477186
C7 C8 1.473560
C7 C18 1.467544
C8 C20 1.532526
C8 H31 1.122221
C8 C9 1.529628
C9 H32 1.100424
C9 H33 1.097782
C9 C10 1.532379
C10 C11 1.541332
C10 H34 1.098043
C10 H35 1.098506
C11 C12 1.558062
C11 H36 1.106381
C11 C18 1.553124
C12 C13 1.534395
C12 C14 1.536823
C12 C15 1.537681
C13 H37 1.101136
C13 H38 1.099451
C13 H39 1.099315
C14 H41 1.099760
C14 H40 1.099338
C14 H42 1.097783
C15 C16 1.522265
C15 H44 1.104037
C15 H43 1.100423
C16 H46 1.098903
C16 C17 1.524735
C16 H45 1.101411
C17 H47 1.098157
C17 C18 1.542016
C17 H48 1.103626
C18 C19 1.594698
C19 H49 1.097867
C19 H50 1.094402
C19 H51 1.106484
C20 H53 1.100465
C20 H52 1.103028

Total SCF energy

Value Units
Total Energy -780.77726239256958 Eh
Nuclear Repulsion 1741.41704896935448 Eh
Electronic Energy -2522.19424786543186 Eh
One Electron Energy -4491.78948036849579 Eh
Two Electron Energy 1969.59523250306415 Eh
Potential Energy -1551.96479114493195 Eh
Kinetic Energy 771.18752875236225 Eh
Virial Ratio 2.01243502168107

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -6.663914873 7.000480954 0.336566082
y 0.762669268 -0.428840617 0.333828651
z 0.760310221 -0.882296863 -0.121986642
μ [Debye] 1.244181007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -780.77726239 Eh
Final Single Point Energy -780.7772629 Eh
Nuclear Repulsion 1741.41704897 Eh
Zero point vibrational energy 0.49011336 Eh
Total enthalpy -780.26575849 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02970407 Eh
Rotational entropy 0.01602046 Eh
Translational entropy 0.02029611 Eh
Final entropy 0.06602064 Eh
Final Gibbs free energy -780.33177914 Eh

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