GENERAL INFO

Title: /optimization_TS tsopt_I3_to_I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492721
Program: Orca 6.0.1 - RELEASE
Author: Narayanan S J, Jishnu: Major, Dan Thomas
Formula: C20H33
Calculation type: Geometry optimization TS
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 1.090928
C1 H21 1.092221
C1 C2 1.331445
C2 C3 1.513813
C2 H23 1.096780
C3 C4 1.538057
C3 C20 1.539679
C3 C5 1.531975
C4 H26 1.099138
C4 H24 1.099727
C4 H25 1.100304
C5 H28 1.099985
C5 H27 1.103882
C5 C6 1.527769
C6 H30 1.095548
C6 H29 1.104215
C6 C7 1.514007
C7 C19 1.787590
C7 C8 1.521431
C7 C18 1.414599
C8 H31 1.106745
C8 C20 1.532242
C8 C9 1.524001
C9 C10 1.525196
C9 H32 1.102518
C9 H33 1.098655
C10 H35 1.097194
C10 C11 1.547051
C10 H34 1.098929
C11 H36 1.107254
C11 C12 1.561033
C11 C18 1.527617
C12 C14 1.536294
C12 C13 1.535105
C12 C15 1.538958
C13 H39 1.098548
C13 H38 1.099344
C13 H37 1.100806
C14 H42 1.099518
C14 H41 1.099316
C14 H40 1.101319
C15 H43 1.100467
C15 H44 1.103643
C15 C16 1.522706
C16 H45 1.102240
C16 H46 1.098417
C16 C17 1.526408
C17 H48 1.104374
C17 C18 1.518109
C17 H47 1.095121
C18 C19 1.791980
C19 H51 1.102882
C19 H49 1.092056
C19 H50 1.093685
C20 H53 1.101180
C20 H52 1.105966

Total SCF energy

Value Units
Total Energy -780.77276457169626 Eh
Nuclear Repulsion 1744.47498605985243 Eh
Electronic Energy -2525.24771720081117 Eh
One Electron Energy -4497.82992158515299 Eh
Two Electron Energy 1972.58220438434182 Eh
Potential Energy -1551.96303058466174 Eh
Kinetic Energy 771.19026601296537 Eh
Virial Ratio 2.01242559583677

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -5.729791719 5.237073110 -0.492718609
y 0.532036193 0.038605321 0.570641514
z -0.512393479 0.620455773 0.108062294
μ [Debye] 1.935910558

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -780.77276457 Eh
Final Single Point Energy -780.77491977 Eh
Nuclear Repulsion 1744.47498606 Eh
Zero point vibrational energy 0.49078808 Eh
Total enthalpy -780.26175791 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02779461 Eh
Rotational entropy 0.01600734 Eh
Translational entropy 0.02029611 Eh
Final entropy 0.06409807 Eh
Final Gibbs free energy -780.32714828 Eh

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