GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-3-nebts-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472468
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C8H12N2Ti
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C5 1.416117
C1 C2 1.412290
C1 H16 1.088499
C1 Ti6 2.378585
C2 H13 1.090085
C2 C3 1.418816
C2 Ti6 2.422559
C3 C4 1.412179
C3 H12 1.089601
C4 H14 1.088808
C4 C5 1.418610
C4 Ti6 2.403040
C5 H15 1.088894
C5 Ti6 2.348784
Ti6 C7 2.372160
Ti6 N10 1.693132
Ti6 N11 1.899558
C7 H21 1.093324
C7 H17 1.093273
C7 C8 1.341078
C8 C9 1.312870
C9 H22 1.095563
C9 H23 1.089808
N10 H18 1.018797
N11 H19 1.016144
N11 H20 1.015863

Total SCF energy

Value Units
Total Energy -1269.92130641 Eh
Nuclear Repulsion 832.96745197 Eh
Electronic Energy -2102.88875838 Eh
One Electron Energy -3389.33889768 Eh
Two Electron Energy 1286.45013930 Eh
Potential Energy -2533.93846810 Eh
Kinetic Energy 1264.01716169 Eh
Virial Ratio 2.00467094

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.56702 2.04325 -0.52377
y -1.35792 1.35804 0.00012
z 2.18500 -1.81826 0.36674
μ [Debye] 1.62523

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92130641 Eh
Dispersion correction -0.02582209 Eh
Final Single Point Energy -1269.9471285 Eh
Nuclear Repulsion 832.96745197 Eh
Zero point vibrational energy 0.18136223 Eh
Total enthalpy -1269.75244404 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01610428 Eh
Rotational entropy 0.01433189 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05017177 Eh
Final Gibbs free energy -1269.80261581 Eh

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