GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DHS_TS_H_freq reaction-3-dhs-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472558 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H12N2Ti |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.088535 |
| C1 | C2 | 1.412583 |
| C1 | C5 | 1.416134 |
| C1 | Ti6 | 2.378985 |
| C2 | H13 | 1.090055 |
| C2 | C3 | 1.418204 |
| C2 | Ti6 | 2.425528 |
| C3 | H12 | 1.089583 |
| C3 | C4 | 1.412745 |
| C4 | H14 | 1.088818 |
| C4 | C5 | 1.418406 |
| C4 | Ti6 | 2.400386 |
| C5 | H15 | 1.088815 |
| C5 | Ti6 | 2.347911 |
| Ti6 | C7 | 2.373175 |
| Ti6 | N10 | 1.692816 |
| Ti6 | N11 | 1.899643 |
| C7 | H21 | 1.093398 |
| C7 | H17 | 1.093209 |
| C7 | C8 | 1.340797 |
| C8 | C9 | 1.312751 |
| C9 | H22 | 1.095538 |
| C9 | H23 | 1.089824 |
| N10 | H18 | 1.018797 |
| N11 | H19 | 1.016173 |
| N11 | H20 | 1.015891 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1269.92132679 | Eh |
| Nuclear Repulsion | 832.89113369 | Eh |
| Electronic Energy | -2102.81246048 | Eh |
| One Electron Energy | -3389.18999321 | Eh |
| Two Electron Energy | 1286.37753273 | Eh |
| Potential Energy | -2533.93987022 | Eh |
| Kinetic Energy | 1264.01854343 | Eh |
| Virial Ratio | 2.00466986 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.53251 | 2.00962 | -0.52289 |
| y | -1.40773 | 1.39960 | -0.00813 |
| z | 2.17051 | -1.79843 | 0.37208 |
| μ [Debye] | 1.63135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1269.92132679 | Eh |
| Dispersion correction | -0.0258198 | Eh |
| Final Single Point Energy | -1269.94714659 | Eh |
| Nuclear Repulsion | 832.89113369 | Eh |
| Zero point vibrational energy | 0.18135545 | Eh |
| Total enthalpy | -1269.75246567 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01610743 | Eh |
| Rotational entropy | 0.01433229 | Eh |
| Translational entropy | 0.01973559 | Eh |
| Final entropy | 0.05017531 | Eh |
| Final Gibbs free energy | -1269.80264099 | Eh |
Report data
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