GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-4-pre_minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472381 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827018 |
| P1 | Mn13 | 2.223166 |
| P1 | C27 | 1.833846 |
| P1 | C5 | 1.836772 |
| N2 | C4 | 1.428938 |
| N2 | Mn13 | 2.070333 |
| N2 | C3 | 1.428954 |
| C3 | H20 | 1.127263 |
| C3 | C8 | 1.523272 |
| C3 | H21 | 1.111758 |
| C4 | H24 | 1.111754 |
| C4 | C5 | 1.523254 |
| C4 | H23 | 1.127229 |
| C5 | H7 | 1.102140 |
| C5 | H6 | 1.101686 |
| C8 | H22 | 1.101695 |
| C8 | P10 | 1.836736 |
| C8 | H9 | 1.102130 |
| P10 | C18 | 1.827010 |
| P10 | C25 | 1.833891 |
| P10 | Mn13 | 2.223113 |
| C11 | O12 | 1.158815 |
| C11 | Mn13 | 1.771182 |
| Mn13 | C14 | 1.764748 |
| Mn13 | H30 | 1.743987 |
| Mn13 | H29 | 1.723675 |
| C14 | O15 | 1.154327 |
| C16 | H34 | 1.100126 |
| C16 | H33 | 1.099541 |
| C16 | H17 | 1.100518 |
| C18 | H38 | 1.100525 |
| C18 | H19 | 1.099549 |
| C18 | H37 | 1.100125 |
| C25 | H26 | 1.100806 |
| C25 | H35 | 1.099790 |
| C25 | H36 | 1.100131 |
| C27 | H28 | 1.099791 |
| C27 | H31 | 1.100805 |
| C27 | H32 | 1.100127 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.28973339 | Eh |
| Nuclear Repulsion | 2012.09128723 | Eh |
| Electronic Energy | -4443.38102062 | Eh |
| One Electron Energy | -7352.11392311 | Eh |
| Two Electron Energy | 2908.73290249 | Eh |
| Potential Energy | -4852.33461556 | Eh |
| Kinetic Energy | 2421.04488218 | Eh |
| Virial Ratio | 2.00423158 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.06802 | -0.05416 | 0.01385 |
| y | -14.27475 | 13.48361 | -0.79114 |
| z | -2.23186 | 2.60794 | 0.37609 |
| μ [Debye] | 2.22685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.28973339 | Eh |
| Dispersion correction | -0.05166413 | Eh |
| Final Single Point Energy | -2431.34237936 | Eh |
| Nuclear Repulsion | 2012.09128723 | Eh |
| Zero point vibrational energy | 0.30648772 | Eh |
| Total enthalpy | -2431.01380934 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03188498 | Eh |
| Rotational entropy | 0.01567778 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06801418 | Eh |
| Final Gibbs free energy | -2431.08182351 | Eh |
Report data
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