GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-13-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472401 |
| 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 | C2 | 1.405211 |
| C1 | C6 | 1.397239 |
| C1 | Pd19 | 1.951190 |
| C2 | C3 | 1.399253 |
| C2 | C11 | 1.468662 |
| C3 | H7 | 1.092821 |
| C3 | C4 | 1.388226 |
| C4 | C5 | 1.399719 |
| C4 | H8 | 1.092114 |
| C5 | C6 | 1.395109 |
| C5 | H9 | 1.093548 |
| C6 | H10 | 1.090852 |
| C11 | O12 | 1.197874 |
| C11 | N13 | 1.464776 |
| N13 | H34 | 1.061120 |
| N13 | O14 | 1.375622 |
| N13 | Pd19 | 2.068071 |
| O14 | C15 | 1.410823 |
| C15 | H18 | 1.101442 |
| C15 | H16 | 1.102430 |
| C15 | H17 | 1.097202 |
| Pd19 | O26 | 2.192846 |
| Pd19 | O25 | 2.075964 |
| O20 | C21 | 1.404344 |
| O20 | H35 | 0.984131 |
| C21 | H23 | 1.105137 |
| C21 | H24 | 1.100303 |
| C21 | H22 | 1.104094 |
| O25 | C36 | 1.308545 |
| O26 | C27 | 1.231110 |
| C27 | O28 | 1.299666 |
| C27 | C29 | 1.494965 |
| O28 | H33 | 1.019785 |
| C29 | H32 | 1.094887 |
| C29 | H31 | 1.100190 |
| C29 | H30 | 1.099208 |
| C36 | O37 | 1.222034 |
| C36 | C38 | 1.507223 |
| C38 | H39 | 1.100962 |
| C38 | H40 | 1.099478 |
| C38 | H41 | 1.095735 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.02935738 | Eh |
| Nuclear Repulsion | 2227.73353547 | Eh |
| Electronic Energy | -3441.76289284 | Eh |
| One Electron Energy | -6144.24535638 | Eh |
| Two Electron Energy | 2702.48246353 | Eh |
| Potential Energy | -2338.88868044 | Eh |
| Kinetic Energy | 1124.85932307 | Eh |
| Virial Ratio | 2.07927217 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.27168 | -21.49136 | -1.21968 |
| y | -25.12384 | 25.11067 | -0.01317 |
| z | 14.58704 | -14.92722 | -0.34018 |
| μ [Debye] | 3.21867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.02935738 | Eh |
| Dispersion correction | -0.04917741 | Eh |
| Final Single Point Energy | -1214.10320718 | Eh |
| Nuclear Repulsion | 2227.73353547 | Eh |
| Zero point vibrational energy | 0.32079539 | Eh |
| Total enthalpy | -1213.75549081 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0427528 | Eh |
| Rotational entropy | 0.01641193 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08002632 | Eh |
| Final Gibbs free energy | -1213.83551713 | Eh |
Report data
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