GENERAL INFO

Title: TSAB11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484677
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
Calculation type: Geometry optimization TS
Method: DFT ( wb97x-d3bj )

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 H26 1.085594
C1 C6 1.389634
C1 C2 1.393891
C2 C3 1.390534
C2 O27 1.351029
C3 H7 1.084424
C3 C4 1.395211
C4 C5 1.398921
C4 C10 1.459510
C5 H8 1.082912
C5 C6 1.383678
C6 H9 1.083310
C10 H12 1.332979
C10 H11 1.087828
C10 C25 1.403087
H12 C25 1.300802
H13 C25 1.087783
C14 C25 1.462431
C14 C15 1.398273
C14 C16 1.399328
C15 C17 1.384830
C15 H18 1.085233
C16 C19 1.382848
C16 H20 1.084120
C17 H22 1.083173
C17 C21 1.389783
C19 H23 1.083265
C19 C21 1.392805
C21 H24 1.083962
O27 H28 0.963853

Total SCF energy

Value Units
Total Energy -616.65925568150442 Eh
Nuclear Repulsion 845.67798553826958 Eh
Electronic Energy -1462.33724550764850 Eh
One Electron Energy -2494.29486165861999 Eh
Two Electron Energy 1031.95761615097149 Eh
Potential Energy -1230.38708941606728 Eh
Kinetic Energy 613.72783373456286 Eh
Virial Ratio 2.00477642007713

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.680819235 1.183541593 -0.497277642
y 4.075422051 -3.854226322 0.221195729
z -0.347105382 0.128951677 -0.218153705
μ [Debye] 1.490377449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.65925568 Eh
Dispersion correction -0.0618333 Eh
Final Single Point Energy -616.72214333 Eh
Nuclear Repulsion 845.67798554 Eh
Zero point vibrational energy 0.22944289 Eh
Total enthalpy -616.4794702 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01604677 Eh
Rotational entropy 0.01546132 Eh
Translational entropy 0.01983337 Eh
Final entropy 0.05134146 Eh
Final Gibbs free energy -616.53081166 Eh

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