GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/QCI_HEV/reaction_8 reaction-8-qci-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472918 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.097339 |
| C1 | H2 | 1.099053 |
| C1 | C5 | 1.506277 |
| C1 | H4 | 1.100472 |
| C5 | C6 | 1.406794 |
| C5 | N44 | 1.337073 |
| C6 | H7 | 1.090092 |
| C6 | C8 | 1.421393 |
| C8 | C9 | 1.505749 |
| C8 | N43 | 1.319597 |
| C9 | H10 | 1.100932 |
| C9 | H11 | 1.098274 |
| C9 | H12 | 1.098111 |
| C13 | C21 | 1.400204 |
| C13 | N43 | 1.412575 |
| C13 | C14 | 1.401386 |
| C14 | C15 | 1.391973 |
| C14 | H51 | 1.092008 |
| C15 | C17 | 1.395091 |
| C15 | H16 | 1.092766 |
| C17 | H18 | 1.092235 |
| C17 | C19 | 1.394067 |
| C19 | H20 | 1.092917 |
| C19 | C21 | 1.392782 |
| C21 | H50 | 1.092160 |
| C22 | N44 | 1.412850 |
| C22 | C30 | 1.401866 |
| C22 | C23 | 1.401732 |
| C23 | C24 | 1.393722 |
| C23 | H52 | 1.092775 |
| C24 | C26 | 1.394121 |
| C24 | H25 | 1.092722 |
| C26 | C28 | 1.395026 |
| C26 | H27 | 1.092514 |
| C28 | H29 | 1.092920 |
| C28 | C30 | 1.391581 |
| C30 | H53 | 1.092580 |
| C31 | H49 | 1.104628 |
| C31 | H48 | 1.104553 |
| C31 | N45 | 1.414828 |
| C31 | H47 | 1.105749 |
| C32 | C34 | 1.374289 |
| C32 | H33 | 1.091643 |
| C32 | C41 | 1.425609 |
| C34 | C36 | 1.419067 |
| C34 | H35 | 1.093897 |
| C36 | H37 | 1.101143 |
| C36 | Nb46 | 2.352159 |
| C36 | C38 | 1.446208 |
| C38 | Nb46 | 2.052018 |
| C38 | F54 | 1.592337 |
| C38 | C39 | 1.427512 |
| C39 | C41 | 1.370499 |
| C39 | H40 | 1.092307 |
| C41 | H42 | 1.093717 |
| N43 | Nb46 | 2.163454 |
| N44 | Nb46 | 2.155004 |
| N45 | Nb46 | 1.744113 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.47051088 | Eh |
| Nuclear Repulsion | 2909.28422672 | Eh |
| Electronic Energy | -4157.75473760 | Eh |
| One Electron Energy | -7503.41282809 | Eh |
| Two Electron Energy | 3345.65809050 | Eh |
| Potential Energy | -2446.86551029 | Eh |
| Kinetic Energy | 1198.39499941 | Eh |
| Virial Ratio | 2.04178548 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.37673 | 10.21810 | -0.15864 |
| y | 28.68046 | -27.75386 | 0.92660 |
| z | 32.30355 | -31.18578 | 1.11777 |
| μ [Debye] | 3.71239 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.47051088 | Eh |
| Dispersion correction | -0.07606491 | Eh |
| Final Single Point Energy | -1248.54657579 | Eh |
| Nuclear Repulsion | 2909.28422672 | Eh |
| Zero point vibrational energy | 0.4338447 | Eh |
| Total enthalpy | -1248.08338444 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04604011 | Eh |
| Rotational entropy | 0.01707706 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.0841723 | Eh |
| Final Gibbs free energy | -1248.16755675 | Eh |
Report data
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