GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-14-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472402 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.215025 |
| C1 | C9 | 1.503819 |
| C1 | N3 | 1.354510 |
| N3 | O4 | 1.375148 |
| N3 | Pd20 | 1.971794 |
| O4 | C5 | 1.429788 |
| C5 | H8 | 1.098138 |
| C5 | H6 | 1.101570 |
| C5 | H7 | 1.099399 |
| C9 | C14 | 1.411871 |
| C9 | C10 | 1.391232 |
| C10 | H15 | 1.091997 |
| C10 | C11 | 1.393465 |
| C11 | C12 | 1.400880 |
| C11 | H16 | 1.093044 |
| C12 | H17 | 1.092155 |
| C12 | C13 | 1.387940 |
| C13 | H18 | 1.091804 |
| C13 | C14 | 1.405580 |
| C14 | H19 | 1.128113 |
| C14 | Pd20 | 2.210154 |
| Pd20 | O28 | 2.092466 |
| Pd20 | O21 | 2.009114 |
| O21 | C22 | 1.281982 |
| C22 | C23 | 1.510017 |
| C22 | O27 | 1.235391 |
| C23 | H25 | 1.100142 |
| C23 | H24 | 1.099163 |
| C23 | H26 | 1.096157 |
| O28 | C29 | 1.233202 |
| C29 | O30 | 1.292726 |
| C29 | C31 | 1.495062 |
| O30 | H35 | 1.017815 |
| C31 | H33 | 1.099558 |
| C31 | H32 | 1.094676 |
| C31 | H34 | 1.099847 |
| O36 | H37 | 0.987155 |
| O36 | C38 | 1.397590 |
| C38 | H40 | 1.106475 |
| C38 | H41 | 1.106645 |
| C38 | H39 | 1.101236 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01844142 | Eh |
| Nuclear Repulsion | 2239.00807500 | Eh |
| Electronic Energy | -3453.02651643 | Eh |
| One Electron Energy | -6166.63356653 | Eh |
| Two Electron Energy | 2713.60705011 | Eh |
| Potential Energy | -2338.79840197 | Eh |
| Kinetic Energy | 1124.77996055 | Eh |
| Virial Ratio | 2.07933861 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.11076 | 25.58990 | 0.47913 |
| y | -4.55015 | 5.31840 | 0.76825 |
| z | 27.93045 | -28.38490 | -0.45444 |
| μ [Debye] | 2.57501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01844142 | Eh |
| Dispersion correction | -0.04648619 | Eh |
| Final Single Point Energy | -1214.06949725 | Eh |
| Nuclear Repulsion | 2239.008075 | Eh |
| Zero point vibrational energy | 0.31895789 | Eh |
| Total enthalpy | -1213.72288508 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04512411 | Eh |
| Rotational entropy | 0.01646402 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08244973 | Eh |
| Final Gibbs free energy | -1213.80533481 | Eh |
Report data
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