GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-6-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472317 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.925698 |
| Fe1 | C23 | 1.725478 |
| Fe1 | P3 | 2.237789 |
| Fe1 | P2 | 2.211424 |
| Fe1 | N5 | 1.941305 |
| Fe1 | O25 | 2.112169 |
| P2 | H22 | 1.425330 |
| P2 | C17 | 1.866124 |
| P2 | H21 | 1.416351 |
| P3 | H19 | 1.426454 |
| P3 | H20 | 1.426192 |
| P3 | C36 | 1.766187 |
| N4 | C9 | 1.442224 |
| N4 | C14 | 1.344583 |
| N5 | C11 | 1.440631 |
| N5 | C15 | 1.327520 |
| H6 | C9 | 1.105356 |
| H7 | C11 | 1.107325 |
| H8 | C9 | 1.106646 |
| C9 | C11 | 1.534602 |
| H10 | C11 | 1.109955 |
| H12 | C14 | 1.105411 |
| H13 | C15 | 1.102576 |
| C14 | C17 | 1.524820 |
| C14 | H29 | 1.295445 |
| C15 | C36 | 1.382220 |
| H16 | C17 | 1.100927 |
| C17 | H18 | 1.099321 |
| C23 | O24 | 1.149216 |
| O25 | C26 | 1.278912 |
| C26 | C28 | 1.510592 |
| C26 | C27 | 1.516653 |
| C26 | H29 | 1.439157 |
| C27 | H31 | 1.103834 |
| C27 | H32 | 1.099587 |
| C27 | H30 | 1.098531 |
| C28 | H33 | 1.095691 |
| C28 | H34 | 1.099369 |
| C28 | H35 | 1.103021 |
| C36 | H37 | 1.089272 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37144314 | Eh |
| Nuclear Repulsion | 2208.54437961 | Eh |
| Electronic Energy | -4805.91582275 | Eh |
| One Electron Energy | -7977.61575123 | Eh |
| Two Electron Energy | 3171.69992848 | Eh |
| Potential Energy | -5183.53591341 | Eh |
| Kinetic Energy | 2586.16447027 | Eh |
| Virial Ratio | 2.00433343 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.74135 | 20.00521 | -1.73614 |
| y | -12.26241 | 12.66290 | 0.40050 |
| z | 1.73258 | -1.70096 | 0.03162 |
| μ [Debye] | 4.52952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37144314 | Eh |
| Dispersion correction | -0.05177903 | Eh |
| Final Single Point Energy | -2597.42723262 | Eh |
| Nuclear Repulsion | 2208.54437961 | Eh |
| Zero point vibrational energy | 0.28980279 | Eh |
| Total enthalpy | -2597.11458182 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02831577 | Eh |
| Rotational entropy | 0.01567037 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.0644962 | Eh |
| Final Gibbs free energy | -2597.17687673 | Eh |
Report data
This HTML file
