GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-8-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472803 |
| 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 | H2 | 1.247241 |
| C1 | H3 | 1.095320 |
| C1 | H4 | 1.096394 |
| C1 | C5 | 1.433411 |
| C5 | C6 | 1.423266 |
| C5 | N44 | 1.369492 |
| C6 | H7 | 1.089663 |
| C6 | C8 | 1.391861 |
| C8 | C9 | 1.499667 |
| C8 | N43 | 1.339580 |
| C9 | H10 | 1.102490 |
| C9 | H12 | 1.097840 |
| C9 | H11 | 1.096790 |
| C13 | C14 | 1.407923 |
| C13 | N43 | 1.409429 |
| C13 | C21 | 1.406264 |
| C14 | C15 | 1.389725 |
| C14 | H51 | 1.092017 |
| C15 | H16 | 1.092347 |
| C15 | C17 | 1.396127 |
| C17 | C19 | 1.392549 |
| C17 | H18 | 1.092003 |
| C19 | H20 | 1.092265 |
| C19 | C21 | 1.393727 |
| C21 | H50 | 1.092595 |
| C22 | C30 | 1.397981 |
| C22 | C23 | 1.398992 |
| C22 | N44 | 1.427875 |
| C23 | C24 | 1.394115 |
| C23 | H52 | 1.097031 |
| C24 | H25 | 1.093022 |
| C24 | C26 | 1.394434 |
| C26 | C28 | 1.395973 |
| C26 | H27 | 1.092716 |
| C28 | C30 | 1.392730 |
| C28 | H29 | 1.092816 |
| C30 | H53 | 1.092437 |
| C31 | H49 | 1.103631 |
| C31 | H47 | 1.105220 |
| C31 | N45 | 1.415735 |
| C31 | H48 | 1.105045 |
| C32 | C34 | 1.396041 |
| C32 | C41 | 1.396050 |
| C32 | H33 | 1.093124 |
| C34 | C36 | 1.392447 |
| C34 | H35 | 1.093583 |
| C36 | H37 | 1.095964 |
| C36 | C38 | 1.412426 |
| C38 | C39 | 1.399338 |
| C38 | Nb46 | 2.099002 |
| C39 | H40 | 1.094379 |
| C39 | C41 | 1.397314 |
| C41 | H42 | 1.092921 |
| N43 | Nb46 | 2.102444 |
| N44 | Nb46 | 2.011808 |
| N45 | Nb46 | 1.751400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.33087984 | Eh |
| Nuclear Repulsion | 2924.97843770 | Eh |
| Electronic Energy | -4173.30931754 | Eh |
| One Electron Energy | -7534.90646329 | Eh |
| Two Electron Energy | 3361.59714575 | Eh |
| Potential Energy | -2446.38175202 | Eh |
| Kinetic Energy | 1198.05087217 | Eh |
| Virial Ratio | 2.04196817 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.82709 | 2.93744 | -0.88965 |
| y | -11.59637 | 13.54138 | 1.94502 |
| z | 23.59357 | -23.19941 | 0.39416 |
| μ [Debye] | 5.52800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.33087984 | Eh |
| Dispersion correction | -0.07833162 | Eh |
| Final Single Point Energy | -1248.51427254 | Eh |
| Nuclear Repulsion | 2924.9784377 | Eh |
| Zero point vibrational energy | 0.42760501 | Eh |
| Total enthalpy | -1247.95618062 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03761615 | Eh |
| Rotational entropy | 0.0170024 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.07567368 | Eh |
| Final Gibbs free energy | -1248.03185431 | Eh |
Report data
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