GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-8-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472512 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.504274 |
| C1 | H3 | 1.096117 |
| C1 | H4 | 1.100448 |
| C1 | H2 | 1.100081 |
| C5 | C6 | 1.404186 |
| C5 | N44 | 1.333079 |
| C6 | H7 | 1.089250 |
| C6 | C8 | 1.406688 |
| C8 | N43 | 1.333182 |
| C8 | C9 | 1.505994 |
| C9 | H11 | 1.096316 |
| C9 | H10 | 1.100006 |
| C9 | H12 | 1.100197 |
| C13 | N43 | 1.420135 |
| C13 | C21 | 1.399507 |
| C13 | C14 | 1.399602 |
| C14 | H51 | 1.092946 |
| C14 | C15 | 1.393677 |
| C15 | H16 | 1.092876 |
| C15 | C17 | 1.394141 |
| C17 | H18 | 1.092211 |
| C17 | C19 | 1.395507 |
| C19 | C21 | 1.391329 |
| C19 | H20 | 1.092474 |
| C21 | H50 | 1.091977 |
| C22 | C23 | 1.398469 |
| C22 | N44 | 1.420755 |
| C22 | C30 | 1.399336 |
| C23 | C24 | 1.392103 |
| C23 | H52 | 1.092434 |
| C24 | H25 | 1.092626 |
| C24 | C26 | 1.394711 |
| C26 | C28 | 1.393748 |
| C26 | H27 | 1.092274 |
| C28 | C30 | 1.393046 |
| C28 | H29 | 1.092594 |
| C30 | H53 | 1.092913 |
| C31 | H48 | 1.105818 |
| C31 | H49 | 1.105334 |
| C31 | N45 | 1.414278 |
| C31 | H47 | 1.106152 |
| C32 | H33 | 1.091540 |
| C32 | C34 | 1.375041 |
| C32 | C41 | 1.423624 |
| C34 | H35 | 1.093207 |
| C34 | C36 | 1.417167 |
| C36 | C38 | 1.436836 |
| C36 | H37 | 1.097495 |
| C36 | Nb46 | 2.384481 |
| C38 | Nb46 | 2.049302 |
| C38 | F54 | 1.598278 |
| C38 | C39 | 1.423641 |
| C39 | C41 | 1.371394 |
| C39 | H40 | 1.091809 |
| C41 | H42 | 1.093685 |
| N43 | Nb46 | 2.160393 |
| N44 | Nb46 | 2.146228 |
| N45 | Nb46 | 1.754641 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.42221592 | Eh |
| Nuclear Repulsion | 2970.94782372 | Eh |
| Electronic Energy | -4219.37003964 | Eh |
| One Electron Energy | -7627.52420159 | Eh |
| Two Electron Energy | 3408.15416195 | Eh |
| Potential Energy | -2446.94216739 | Eh |
| Kinetic Energy | 1198.51995147 | Eh |
| Virial Ratio | 2.04163657 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.79704 | 15.88216 | 0.08511 |
| y | -8.48601 | 8.94068 | 0.45468 |
| z | 29.69447 | -28.43822 | 1.25625 |
| μ [Debye] | 3.40273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.42221592 | Eh |
| Dispersion correction | -0.07735693 | Eh |
| Final Single Point Energy | -1248.55359081 | Eh |
| Nuclear Repulsion | 2970.94782372 | Eh |
| Zero point vibrational energy | 0.4332393 | Eh |
| Total enthalpy | -1248.04260186 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03996868 | Eh |
| Rotational entropy | 0.01695007 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.07797388 | Eh |
| Final Gibbs free energy | -1248.12057573 | Eh |
Report data
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