GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_8 reaction-8-nebts-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472871 |
| 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 | C5 | 1.504214 |
| C1 | H3 | 1.096737 |
| C1 | H4 | 1.099697 |
| C1 | H2 | 1.100639 |
| C5 | C6 | 1.406732 |
| C5 | N44 | 1.329325 |
| C6 | C8 | 1.402566 |
| C6 | H7 | 1.089570 |
| C8 | C9 | 1.503784 |
| C8 | N43 | 1.334317 |
| C9 | H11 | 1.096586 |
| C9 | H12 | 1.100984 |
| C9 | H10 | 1.099367 |
| C13 | C21 | 1.397986 |
| C13 | N43 | 1.424334 |
| C13 | C14 | 1.397094 |
| C14 | C15 | 1.394299 |
| C14 | H51 | 1.092853 |
| C15 | H16 | 1.092679 |
| C15 | C17 | 1.392517 |
| C17 | C19 | 1.395586 |
| C17 | H18 | 1.092243 |
| C19 | C21 | 1.390319 |
| C19 | H20 | 1.092242 |
| C21 | H50 | 1.090979 |
| C22 | C23 | 1.398660 |
| C22 | N44 | 1.420561 |
| C22 | C30 | 1.398284 |
| C23 | H52 | 1.092847 |
| C23 | C24 | 1.393239 |
| C24 | H25 | 1.092694 |
| C24 | C26 | 1.393846 |
| C26 | C28 | 1.394624 |
| C26 | H27 | 1.092285 |
| C28 | H29 | 1.092539 |
| C28 | C30 | 1.391859 |
| C30 | H53 | 1.091838 |
| C31 | H47 | 1.104204 |
| C31 | H48 | 1.104662 |
| C31 | N45 | 1.414582 |
| C31 | H49 | 1.104708 |
| C32 | C34 | 1.395363 |
| C32 | H33 | 1.093240 |
| C32 | C41 | 1.394617 |
| C34 | C36 | 1.393307 |
| C34 | H35 | 1.093236 |
| C36 | H37 | 1.097170 |
| C36 | C38 | 1.407338 |
| C38 | C39 | 1.407049 |
| C38 | Nb46 | 2.193390 |
| C39 | H40 | 1.094083 |
| C39 | C41 | 1.394868 |
| C41 | H42 | 1.093761 |
| N43 | Nb46 | 2.192705 |
| N44 | Nb46 | 2.221367 |
| N45 | Nb46 | 1.737971 |
| Nb46 | F54 | 1.902113 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.53199031 | Eh |
| Nuclear Repulsion | 2916.11920193 | Eh |
| Electronic Energy | -4164.65119224 | Eh |
| One Electron Energy | -7517.79351209 | Eh |
| Two Electron Energy | 3353.14231984 | Eh |
| Potential Energy | -2446.89589002 | Eh |
| Kinetic Energy | 1198.36389971 | Eh |
| Virial Ratio | 2.04186382 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.43659 | 33.36742 | -0.06917 |
| y | -23.06482 | 23.62978 | 0.56496 |
| z | 56.36413 | -54.66310 | 1.70103 |
| μ [Debye] | 4.55930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.53199031 | Eh |
| Dispersion correction | -0.07880772 | Eh |
| Final Single Point Energy | -1248.6432077 | Eh |
| Nuclear Repulsion | 2916.11920193 | Eh |
| Zero point vibrational energy | 0.43552973 | Eh |
| Total enthalpy | -1248.17752188 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04855235 | Eh |
| Rotational entropy | 0.01706433 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08667181 | Eh |
| Final Gibbs free energy | -1248.26419368 | Eh |
Report data
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