GENERAL INFO

Title: /optimization_minima I1_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492712
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 H22 1.093428
C1 C2 1.340262
C1 H21 1.091975
C2 C14 1.514595
C2 C3 1.503243
C3 H24 1.098450
C3 C4 1.534896
C3 H23 1.103830
C4 C5 1.532836
C4 H25 1.100659
C4 H26 1.098060
C5 H27 1.108495
C5 C6 1.558023
C5 C12 1.565301
C6 C9 1.539400
C6 C8 1.535701
C6 C7 1.537155
C7 H28 1.100051
C7 H30 1.101275
C7 H29 1.098985
C8 H33 1.099865
C8 H32 1.096347
C8 H31 1.100304
C9 H35 1.104688
C9 H34 1.101537
C9 C10 1.522813
C10 C11 1.527083
C10 H37 1.101388
C10 H36 1.099923
C11 C12 1.540122
C11 H39 1.102023
C11 H38 1.106113
C12 C13 1.536085
C12 C14 1.570767
C13 H42 1.097553
C13 H41 1.095083
C13 H40 1.101300
C14 H43 1.107036
C14 C15 1.530969
C15 H44 1.099534
C15 H45 1.099162
C15 C16 1.527809
C16 H47 1.104241
C16 H46 1.125370
C16 C17 1.458766
C17 C19 1.431334
C17 C18 1.478778
C18 H50 1.098204
C18 H48 1.094083
C18 H49 1.107287
C19 C20 1.354486
C19 H51 1.090320
C20 H53 1.092914
C20 H52 1.092142

Total SCF energy

Value Units
Total Energy -780.73981931073297 Eh
Nuclear Repulsion 1684.76888550018634 Eh
Electronic Energy -2465.50866835247689 Eh
One Electron Energy -4381.50972475072558 Eh
Two Electron Energy 1916.00105639824892 Eh
Potential Energy -1551.94754939772656 Eh
Kinetic Energy 771.20773008699348 Eh
Virial Ratio 2.01235995031153

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -6.305400767 12.982303884 6.676903117
y 1.180436271 -0.348031155 0.832405117
z 0.340614101 -0.309434181 0.031179920
μ [Debye] 17.102902143

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -780.73981931 Eh
Final Single Point Energy -780.74207747 Eh
Nuclear Repulsion 1684.7688855 Eh
Zero point vibrational energy 0.48743831 Eh
Total enthalpy -780.23202052 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03251709 Eh
Rotational entropy 0.01621551 Eh
Translational entropy 0.02029611 Eh
Final entropy 0.06902872 Eh
Final Gibbs free energy -780.30104924 Eh

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