GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/DNEB_HEV/reaction_8 reaction-8-dneb-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472893 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.100160 |
| C1 | H3 | 1.097017 |
| C1 | C5 | 1.503358 |
| C1 | H4 | 1.100647 |
| C5 | C6 | 1.390958 |
| C5 | N44 | 1.338144 |
| C6 | C8 | 1.420210 |
| C6 | H7 | 1.089414 |
| C8 | N43 | 1.322769 |
| C8 | C9 | 1.507668 |
| C9 | H10 | 1.100382 |
| C9 | H11 | 1.095953 |
| C9 | H12 | 1.099760 |
| C13 | N43 | 1.420593 |
| C13 | C21 | 1.399555 |
| C13 | C14 | 1.399195 |
| C14 | H51 | 1.091101 |
| C14 | C15 | 1.393482 |
| C15 | C17 | 1.393579 |
| C15 | H16 | 1.092765 |
| C17 | C19 | 1.394879 |
| C17 | H18 | 1.092169 |
| C19 | H20 | 1.092789 |
| C19 | C21 | 1.391911 |
| C21 | H50 | 1.091548 |
| C22 | C30 | 1.406565 |
| C22 | C23 | 1.404771 |
| C22 | N44 | 1.407320 |
| C23 | H52 | 1.093710 |
| C23 | C24 | 1.396331 |
| C24 | H25 | 1.092723 |
| C24 | C26 | 1.390744 |
| C26 | H27 | 1.092117 |
| C26 | C28 | 1.398793 |
| C28 | C30 | 1.388437 |
| C28 | H29 | 1.092765 |
| C30 | H53 | 1.092125 |
| C31 | H48 | 1.105896 |
| C31 | H49 | 1.104629 |
| C31 | N45 | 1.412590 |
| C31 | H47 | 1.105812 |
| C32 | C41 | 1.372631 |
| C32 | H33 | 1.092039 |
| C32 | C34 | 1.443048 |
| C34 | C36 | 1.362460 |
| C34 | H35 | 1.091974 |
| C36 | H37 | 1.093364 |
| C36 | C38 | 1.446377 |
| C38 | F54 | 1.365965 |
| C38 | C39 | 1.480379 |
| C38 | Nb46 | 2.223106 |
| C39 | H40 | 1.093700 |
| C39 | C41 | 1.438384 |
| C39 | Nb46 | 2.219395 |
| C41 | H42 | 1.093469 |
| N43 | Nb46 | 2.195778 |
| N44 | Nb46 | 2.130967 |
| N45 | Nb46 | 1.753604 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.48029482 | Eh |
| Nuclear Repulsion | 2968.60989428 | Eh |
| Electronic Energy | -4217.09018910 | Eh |
| One Electron Energy | -7622.11067006 | Eh |
| Two Electron Energy | 3405.02048095 | Eh |
| Potential Energy | -2446.84100631 | Eh |
| Kinetic Energy | 1198.36071149 | Eh |
| Virial Ratio | 2.04182345 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.10348 | 9.62074 | 0.51726 |
| y | 13.14246 | -12.66298 | 0.47948 |
| z | 42.54614 | -41.02820 | 1.51794 |
| μ [Debye] | 4.25447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.48029482 | Eh |
| Dispersion correction | -0.0798012 | Eh |
| Final Single Point Energy | -1248.56009602 | Eh |
| Nuclear Repulsion | 2968.60989428 | Eh |
Report data
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