GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-6-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492604 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.925679 |
| Fe1 | C23 | 1.725488 |
| Fe1 | P3 | 2.237709 |
| Fe1 | P2 | 2.211423 |
| Fe1 | N5 | 1.941278 |
| Fe1 | O25 | 2.112197 |
| P2 | H22 | 1.425333 |
| P2 | C17 | 1.866133 |
| P2 | H21 | 1.416348 |
| P3 | H19 | 1.426444 |
| P3 | H20 | 1.426196 |
| P3 | C36 | 1.766208 |
| N4 | C9 | 1.442221 |
| N4 | C14 | 1.344576 |
| N5 | C11 | 1.440646 |
| N5 | C15 | 1.327523 |
| H6 | C9 | 1.105356 |
| H7 | C11 | 1.107326 |
| H8 | C9 | 1.106644 |
| C9 | C11 | 1.534652 |
| H10 | C11 | 1.109961 |
| H12 | C14 | 1.105413 |
| H13 | C15 | 1.102575 |
| C14 | C17 | 1.524827 |
| C14 | H29 | 1.295349 |
| C15 | C36 | 1.382221 |
| H16 | C17 | 1.100924 |
| C17 | H18 | 1.099322 |
| C23 | O24 | 1.149215 |
| O25 | C26 | 1.278924 |
| C26 | C28 | 1.510590 |
| C26 | C27 | 1.516646 |
| C26 | H29 | 1.438941 |
| C27 | H31 | 1.103835 |
| C27 | H32 | 1.099585 |
| C27 | H30 | 1.098534 |
| C28 | H33 | 1.095689 |
| C28 | H34 | 1.099369 |
| C28 | H35 | 1.103020 |
| C36 | H37 | 1.089273 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37545083 | Eh |
| Nuclear Repulsion | 2215.77215645 | Eh |
| Electronic Energy | -4813.14760728 | Eh |
| One Electron Energy | -7992.11795251 | Eh |
| Two Electron Energy | 3178.97034523 | Eh |
| Potential Energy | -5184.01120182 | Eh |
| Kinetic Energy | 2586.63575099 | Eh |
| Virial Ratio | 2.00415200 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.73793 | 20.00252 | -1.73540 |
| y | -12.24052 | 12.64209 | 0.40157 |
| z | 1.89477 | -1.85804 | 0.03674 |
| μ [Debye] | 4.52857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37545083 | Eh |
| Dispersion correction | -0.05178082 | Eh |
| Final Single Point Energy | -2597.42723165 | Eh |
| Nuclear Repulsion | 2215.77215645 | Eh |
| Zero point vibrational energy | 0.28980409 | Eh |
| Total enthalpy | -2597.11718339 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0283153 | Eh |
| Rotational entropy | 0.01567028 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06449564 | Eh |
| Final Gibbs free energy | -2597.18167903 | Eh |
Report data
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