GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-6-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472471 |
| 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 | 1.925782 |
| Fe1 | C23 | 1.725672 |
| Fe1 | P3 | 2.238015 |
| Fe1 | P2 | 2.211932 |
| Fe1 | N5 | 1.941448 |
| Fe1 | O25 | 2.112322 |
| P2 | H22 | 1.425383 |
| P2 | C17 | 1.866141 |
| P2 | H21 | 1.416306 |
| P3 | H19 | 1.426355 |
| P3 | H20 | 1.426239 |
| P3 | C36 | 1.766283 |
| N4 | C9 | 1.442177 |
| N4 | C14 | 1.344487 |
| N5 | C11 | 1.440741 |
| N5 | C15 | 1.327575 |
| H6 | C9 | 1.105346 |
| H7 | C11 | 1.107322 |
| H8 | C9 | 1.106618 |
| C9 | C11 | 1.534851 |
| H10 | C11 | 1.109978 |
| H12 | C14 | 1.105430 |
| H13 | C15 | 1.102578 |
| C14 | C17 | 1.524885 |
| C14 | H29 | 1.296183 |
| C15 | C36 | 1.382177 |
| H16 | C17 | 1.100921 |
| C17 | H18 | 1.099312 |
| C23 | O24 | 1.149232 |
| O25 | C26 | 1.279203 |
| C26 | C28 | 1.510433 |
| C26 | C27 | 1.516556 |
| C26 | H29 | 1.439991 |
| C27 | H31 | 1.103858 |
| C27 | H32 | 1.099593 |
| C27 | H30 | 1.098542 |
| C28 | H33 | 1.095571 |
| C28 | H34 | 1.099371 |
| C28 | H35 | 1.103047 |
| C36 | H37 | 1.089281 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37542794 | Eh |
| Nuclear Repulsion | 2215.93359724 | Eh |
| Electronic Energy | -4813.30902518 | Eh |
| One Electron Energy | -7992.44274381 | Eh |
| Two Electron Energy | 3179.13371863 | Eh |
| Potential Energy | -5184.00895563 | Eh |
| Kinetic Energy | 2586.63352769 | Eh |
| Virial Ratio | 2.00415285 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.74431 | 20.01237 | -1.73195 |
| y | -12.22575 | 12.62677 | 0.40101 |
| z | 1.76490 | -1.73075 | 0.03416 |
| μ [Debye] | 4.51955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37542794 | Eh |
| Dispersion correction | -0.05179902 | Eh |
| Final Single Point Energy | -2597.42722696 | Eh |
| Nuclear Repulsion | 2215.93359724 | Eh |
| Zero point vibrational energy | 0.28980239 | Eh |
| Total enthalpy | -2597.11718328 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02830251 | Eh |
| Rotational entropy | 0.01566987 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06448244 | Eh |
| Final Gibbs free energy | -2597.18166572 | Eh |
Report data
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