GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-8-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472390 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.100525 |
| C1 | H3 | 1.097114 |
| C1 | H2 | 1.099555 |
| C1 | C5 | 1.503106 |
| C5 | N44 | 1.334261 |
| C5 | C6 | 1.400753 |
| C6 | H7 | 1.089339 |
| C6 | C8 | 1.411897 |
| C8 | N43 | 1.325756 |
| C8 | C9 | 1.502684 |
| C9 | H11 | 1.096241 |
| C9 | H10 | 1.100366 |
| C9 | H12 | 1.100035 |
| C13 | C14 | 1.398401 |
| C13 | C21 | 1.399237 |
| C13 | N43 | 1.423864 |
| C14 | C15 | 1.393312 |
| C14 | H51 | 1.090934 |
| C15 | C17 | 1.393664 |
| C15 | H16 | 1.092588 |
| C17 | C19 | 1.394933 |
| C17 | H18 | 1.092355 |
| C19 | H20 | 1.092818 |
| C19 | C21 | 1.392555 |
| C21 | H50 | 1.092157 |
| C22 | C30 | 1.401947 |
| C22 | N44 | 1.420157 |
| C22 | C23 | 1.399423 |
| C23 | C24 | 1.394215 |
| C23 | H52 | 1.091006 |
| C24 | H25 | 1.092561 |
| C24 | C26 | 1.393343 |
| C26 | C28 | 1.395600 |
| C26 | H27 | 1.092363 |
| C28 | C30 | 1.391060 |
| C28 | H29 | 1.092749 |
| C30 | H53 | 1.092848 |
| C31 | N45 | 1.413318 |
| C31 | H47 | 1.105794 |
| C31 | H49 | 1.104364 |
| C31 | H48 | 1.104649 |
| C32 | C41 | 1.394697 |
| C32 | H33 | 1.093136 |
| C32 | C34 | 1.395849 |
| C34 | H35 | 1.093529 |
| C34 | C36 | 1.395019 |
| C36 | C38 | 1.405647 |
| C36 | H37 | 1.098632 |
| C38 | C39 | 1.403927 |
| C38 | Nb46 | 2.183056 |
| C39 | C41 | 1.395616 |
| C39 | H40 | 1.093144 |
| C41 | H42 | 1.093555 |
| N43 | Nb46 | 2.189356 |
| N44 | Nb46 | 2.165964 |
| N45 | Nb46 | 1.741090 |
| Nb46 | F54 | 1.915696 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.56659551 | Eh |
| Nuclear Repulsion | 2942.04525265 | Eh |
| Electronic Energy | -4190.61184816 | Eh |
| One Electron Energy | -7568.94988113 | Eh |
| Two Electron Energy | 3378.33803297 | Eh |
| Potential Energy | -2446.83675196 | Eh |
| Kinetic Energy | 1198.27015645 | Eh |
| Virial Ratio | 2.04197421 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.56643 | 28.65766 | 0.09123 |
| y | 38.26942 | -37.10669 | 1.16273 |
| z | 48.51871 | -47.10890 | 1.40981 |
| μ [Debye] | 4.65075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.56659551 | Eh |
| Dispersion correction | -0.07870256 | Eh |
| Final Single Point Energy | -1248.65506158 | Eh |
| Nuclear Repulsion | 2942.04525265 | Eh |
| Zero point vibrational energy | 0.43603536 | Eh |
| Total enthalpy | -1248.18909198 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04772224 | Eh |
| Rotational entropy | 0.01704976 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08582713 | Eh |
| Final Gibbs free energy | -1248.27491912 | Eh |
Report data
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