GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-8-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472623 |
| 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 | 1.505567 |
| C1 | H3 | 1.096248 |
| C1 | H4 | 1.099668 |
| C1 | H2 | 1.100131 |
| C5 | C6 | 1.404240 |
| C5 | N44 | 1.333835 |
| C6 | H7 | 1.089263 |
| C6 | C8 | 1.405941 |
| C8 | N43 | 1.333051 |
| C8 | C9 | 1.505483 |
| C9 | H11 | 1.096067 |
| C9 | H10 | 1.100926 |
| C9 | H12 | 1.099220 |
| C13 | N43 | 1.420610 |
| C13 | C21 | 1.399213 |
| C13 | C14 | 1.399757 |
| C14 | H51 | 1.092995 |
| C14 | C15 | 1.393527 |
| C15 | H16 | 1.092924 |
| C15 | C17 | 1.394330 |
| C17 | H18 | 1.092214 |
| C17 | C19 | 1.395237 |
| C19 | C21 | 1.391679 |
| C19 | H20 | 1.092530 |
| C21 | H50 | 1.092013 |
| C22 | C30 | 1.399193 |
| C22 | C23 | 1.398855 |
| C22 | N44 | 1.419501 |
| C23 | C24 | 1.391636 |
| C23 | H52 | 1.092313 |
| C24 | H25 | 1.092460 |
| C24 | C26 | 1.394582 |
| C26 | H27 | 1.092216 |
| C26 | C28 | 1.393459 |
| C28 | C30 | 1.392993 |
| C28 | H29 | 1.092364 |
| C30 | H53 | 1.093042 |
| C31 | H48 | 1.105652 |
| C31 | N45 | 1.414921 |
| C31 | H49 | 1.105542 |
| C31 | H47 | 1.105729 |
| C32 | H33 | 1.091547 |
| C32 | C34 | 1.375060 |
| C32 | C41 | 1.423341 |
| C34 | H35 | 1.093141 |
| C34 | C36 | 1.416928 |
| C36 | C38 | 1.436188 |
| C36 | H37 | 1.097644 |
| C36 | Nb46 | 2.386167 |
| C38 | F54 | 1.600335 |
| C38 | Nb46 | 2.048653 |
| C38 | C39 | 1.423677 |
| C39 | C41 | 1.371526 |
| C39 | H40 | 1.091896 |
| C41 | H42 | 1.093759 |
| N43 | Nb46 | 2.160234 |
| N44 | Nb46 | 2.151811 |
| N45 | Nb46 | 1.754686 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.44900181 | Eh |
| Nuclear Repulsion | 2937.18014169 | Eh |
| Electronic Energy | -4185.62914349 | Eh |
| One Electron Energy | -7559.40333752 | Eh |
| Two Electron Energy | 3373.77419403 | Eh |
| Potential Energy | -2446.87782869 | Eh |
| Kinetic Energy | 1198.42882688 | Eh |
| Virial Ratio | 2.04173813 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.99913 | 16.04016 | 0.04104 |
| y | -6.37273 | 6.95250 | 0.57977 |
| z | 30.46659 | -29.24171 | 1.22488 |
| μ [Debye] | 3.44613 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.44900181 | Eh |
| Dispersion correction | -0.07737431 | Eh |
| Final Single Point Energy | -1248.55310687 | Eh |
| Nuclear Repulsion | 2937.18014169 | Eh |
| Zero point vibrational energy | 0.43299985 | Eh |
| Total enthalpy | -1248.0651276 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04347238 | Eh |
| Rotational entropy | 0.0170054 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08153291 | Eh |
| Final Gibbs free energy | -1248.14666052 | Eh |
Report data
This HTML file
