GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-6-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472723 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.926441 |
| Fe1 | C23 | 1.725432 |
| Fe1 | P3 | 2.238637 |
| Fe1 | P2 | 2.211731 |
| Fe1 | N5 | 1.941432 |
| Fe1 | O25 | 2.112496 |
| P2 | H22 | 1.425388 |
| P2 | C17 | 1.866287 |
| P2 | H21 | 1.416317 |
| P3 | H20 | 1.426238 |
| P3 | C36 | 1.766389 |
| P3 | H19 | 1.426515 |
| N4 | C9 | 1.442162 |
| N4 | C14 | 1.344521 |
| N5 | C11 | 1.440832 |
| N5 | C15 | 1.327324 |
| H6 | C9 | 1.105328 |
| H7 | C11 | 1.107243 |
| H8 | C9 | 1.106624 |
| C9 | C11 | 1.534442 |
| H10 | C11 | 1.110052 |
| H12 | C14 | 1.105622 |
| H13 | C15 | 1.102698 |
| C14 | H29 | 1.295094 |
| C14 | C17 | 1.524821 |
| C15 | C36 | 1.382009 |
| H16 | C17 | 1.100805 |
| C17 | H18 | 1.099138 |
| C23 | O24 | 1.149164 |
| O25 | C26 | 1.278814 |
| C26 | C28 | 1.510531 |
| C26 | C27 | 1.516437 |
| C26 | H29 | 1.441077 |
| C27 | H31 | 1.103767 |
| C27 | H32 | 1.099531 |
| C27 | H30 | 1.098527 |
| C28 | H33 | 1.095605 |
| C28 | H34 | 1.099337 |
| C28 | H35 | 1.103232 |
| C36 | H37 | 1.089272 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37545497 | Eh |
| Nuclear Repulsion | 2215.53474826 | Eh |
| Electronic Energy | -4812.91020323 | Eh |
| One Electron Energy | -7991.64346976 | Eh |
| Two Electron Energy | 3178.73326653 | Eh |
| Potential Energy | -5184.01222174 | Eh |
| Kinetic Energy | 2586.63676677 | Eh |
| Virial Ratio | 2.00415160 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.97562 | 20.24645 | -1.72917 |
| y | -11.81510 | 12.24377 | 0.42867 |
| z | 1.78402 | -1.77130 | 0.01272 |
| μ [Debye] | 4.52836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37545497 | Eh |
| Dispersion correction | -0.05177587 | Eh |
| Final Single Point Energy | -2597.42723084 | Eh |
| Nuclear Repulsion | 2215.53474826 | Eh |
| Zero point vibrational energy | 0.28981008 | Eh |
| Total enthalpy | -2597.11717281 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02832179 | Eh |
| Rotational entropy | 0.01567061 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06450246 | Eh |
| Final Gibbs free energy | -2597.18167527 | Eh |
Report data
This HTML file
