GENERAL INFO

Title: /optimization_minima I5_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492724
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 1.091009
C1 H21 1.092099
C1 C2 1.331608
C2 C3 1.514243
C2 H23 1.097133
C3 C4 1.539323
C3 C20 1.545266
C3 C5 1.534943
C4 H26 1.099003
C4 H24 1.100040
C4 H25 1.099891
C5 C6 1.532809
C5 H27 1.100815
C5 H28 1.101350
C6 H30 1.102577
C6 H29 1.099066
C6 C7 1.537642
C7 C8 1.534312
C7 C19 1.542906
C7 C9 1.621813
C8 H31 1.098821
C8 H33 1.096896
C8 H32 1.101559
C9 H46 1.103356
C9 C10 1.539555
C9 C16 1.467601
C10 C11 1.524624
C10 H35 1.098064
C10 H34 1.098408
C11 H37 1.097863
C11 H36 1.101169
C11 C12 1.522603
C12 H38 1.102960
C12 H39 1.099556
C12 C13 1.535182
C13 C14 1.539453
C13 C16 1.477774
C13 C15 1.575471
C14 H42 1.098771
C14 H40 1.097077
C14 H41 1.098645
C15 H44 1.097929
C15 H45 1.099365
C15 H43 1.096300
C16 C17 1.477569
C17 H47 1.103520
C17 H48 1.094180
C17 C18 1.553999
C18 H49 1.100458
C18 H50 1.098403
C18 C19 1.519115
C19 H51 1.104455
C19 C20 1.532835
C20 H53 1.102007
C20 H52 1.102266

Total SCF energy

Value Units
Total Energy -780.77715155750570 Eh
Nuclear Repulsion 1730.35277138870947 Eh
Electronic Energy -2511.12996665233641 Eh
One Electron Energy -4470.18653311866092 Eh
Two Electron Energy 1959.05656646632428 Eh
Potential Energy -1551.78098790519402 Eh
Kinetic Energy 771.00383634768832 Eh
Virial Ratio 2.01267609154335

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -3.975406332 1.451784193 -2.523622138
y 0.848057804 -1.149275846 -0.301218042
z -0.144810485 0.791937808 0.647127323
μ [Debye] 6.666189225

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -780.77715156 Eh
Final Single Point Energy -780.78058216 Eh
Nuclear Repulsion 1730.35277139 Eh
Zero point vibrational energy 0.49129331 Eh
Total enthalpy -780.26802641 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02939496 Eh
Rotational entropy 0.01599023 Eh
Translational entropy 0.02029611 Eh
Final entropy 0.06568131 Eh
Final Gibbs free energy -780.33370772 Eh

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