GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-28-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472430 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.388550 |
| C1 | H11 | 1.092694 |
| C1 | C6 | 1.392977 |
| C2 | C3 | 1.408271 |
| C2 | H12 | 1.095267 |
| C3 | N17 | 1.398207 |
| C3 | C4 | 1.413477 |
| C4 | Pd7 | 2.011923 |
| C4 | C5 | 1.400445 |
| C5 | C6 | 1.395345 |
| C5 | H9 | 1.095147 |
| C6 | H10 | 1.092486 |
| Pd7 | P13 | 2.250545 |
| Pd7 | I29 | 2.705338 |
| Pd7 | N20 | 2.130823 |
| C8 | C19 | 1.500698 |
| C8 | H28 | 1.097438 |
| C8 | N20 | 1.276948 |
| P13 | C16 | 1.824330 |
| P13 | C15 | 1.825878 |
| P13 | C14 | 1.823188 |
| C14 | H33 | 1.099562 |
| C14 | H34 | 1.099414 |
| C14 | H35 | 1.100849 |
| C15 | H31 | 1.100745 |
| C15 | H30 | 1.097630 |
| C15 | H32 | 1.099121 |
| C16 | H36 | 1.100876 |
| C16 | H38 | 1.099524 |
| C16 | H37 | 1.098961 |
| N17 | C19 | 1.447601 |
| N17 | H18 | 1.011493 |
| C19 | H27 | 1.099007 |
| C19 | H26 | 1.105503 |
| N20 | O21 | 1.344955 |
| O21 | C22 | 1.415776 |
| C22 | H25 | 1.102014 |
| C22 | H24 | 1.096922 |
| C22 | H23 | 1.100933 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52856276 | Eh |
| Nuclear Repulsion | 2089.18990403 | Eh |
| Electronic Energy | -3508.71846679 | Eh |
| One Electron Energy | -6262.86723761 | Eh |
| Two Electron Energy | 2754.14877082 | Eh |
| Potential Energy | -2567.28495831 | Eh |
| Kinetic Energy | 1147.75639555 | Eh |
| Virial Ratio | 2.23678558 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 163.63842 | -161.97046 | 1.66797 |
| y | 124.80877 | -124.00979 | 0.79898 |
| z | -37.32734 | 37.40257 | 0.07523 |
| μ [Debye] | 4.70482 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.52856276 | Eh |
| Dispersion correction | -0.05623536 | Eh |
| Final Single Point Energy | -1419.61092354 | Eh |
| Nuclear Repulsion | 2089.18990403 | Eh |
| Zero point vibrational energy | 0.30749206 | Eh |
| Total enthalpy | -1419.28012262 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03502412 | Eh |
| Rotational entropy | 0.016435 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07252987 | Eh |
| Final Gibbs free energy | -1419.35265249 | Eh |
Report data
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