GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_8 reaction-8-nebts-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472870 |
| 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 | 1.503309 |
| C1 | H3 | 1.097953 |
| C1 | H4 | 1.099137 |
| C1 | H2 | 1.101505 |
| C5 | C6 | 1.390198 |
| C5 | N44 | 1.333514 |
| C6 | H7 | 1.089733 |
| C6 | C8 | 1.417373 |
| C8 | N43 | 1.328908 |
| C8 | C9 | 1.507712 |
| C9 | H12 | 1.100158 |
| C9 | H11 | 1.096167 |
| C9 | H10 | 1.099953 |
| C13 | C21 | 1.398961 |
| C13 | N43 | 1.421913 |
| C13 | C14 | 1.399507 |
| C14 | C15 | 1.393217 |
| C14 | H51 | 1.092651 |
| C15 | H16 | 1.092744 |
| C15 | C17 | 1.394608 |
| C17 | H18 | 1.092134 |
| C17 | C19 | 1.395191 |
| C19 | C21 | 1.391864 |
| C19 | H20 | 1.092651 |
| C21 | H50 | 1.091035 |
| C22 | C23 | 1.409450 |
| C22 | N44 | 1.392403 |
| C22 | C30 | 1.410927 |
| C23 | C24 | 1.385435 |
| C23 | H52 | 1.090893 |
| C24 | C26 | 1.401173 |
| C24 | H25 | 1.092830 |
| C26 | C28 | 1.386971 |
| C26 | H27 | 1.091785 |
| C28 | H29 | 1.092172 |
| C28 | C30 | 1.398288 |
| C30 | H53 | 1.100131 |
| C31 | H47 | 1.106941 |
| C31 | H48 | 1.106497 |
| C31 | N45 | 1.411082 |
| C31 | H49 | 1.105523 |
| C32 | C41 | 1.437665 |
| C32 | H33 | 1.092521 |
| C32 | C34 | 1.364388 |
| C34 | H35 | 1.093218 |
| C34 | C36 | 1.444343 |
| C36 | H37 | 1.097924 |
| C36 | C38 | 1.468613 |
| C36 | Nb46 | 2.245989 |
| C38 | C39 | 1.442459 |
| C38 | F54 | 1.399555 |
| C38 | Nb46 | 2.177887 |
| C39 | H40 | 1.093190 |
| C39 | C41 | 1.361212 |
| C41 | H42 | 1.092945 |
| N43 | Nb46 | 2.211894 |
| N44 | Nb46 | 2.140657 |
| N45 | Nb46 | 1.755254 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.47680325 | Eh |
| Nuclear Repulsion | 2929.90652004 | Eh |
| Electronic Energy | -4178.38332329 | Eh |
| One Electron Energy | -7544.95859039 | Eh |
| Two Electron Energy | 3366.57526710 | Eh |
| Potential Energy | -2446.88358546 | Eh |
| Kinetic Energy | 1198.40678221 | Eh |
| Virial Ratio | 2.04178049 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.38084 | 27.12320 | 0.74236 |
| y | -8.98127 | 9.42472 | 0.44344 |
| z | 21.63924 | -20.29108 | 1.34816 |
| μ [Debye] | 4.07106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.47680325 | Eh |
| Dispersion correction | -0.08079745 | Eh |
| Final Single Point Energy | -1248.56314453 | Eh |
| Nuclear Repulsion | 2929.90652004 | Eh |
| Zero point vibrational energy | 0.4350864 | Eh |
| Total enthalpy | -1248.09876857 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04554906 | Eh |
| Rotational entropy | 0.01693595 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08354014 | Eh |
| Final Gibbs free energy | -1248.18230871 | Eh |
Report data
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