GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/GSM_EV_ES/reaction_8 reaction-8-gsm-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472897 |
| 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 | H4 | 1.102957 |
| C1 | C5 | 1.499862 |
| C1 | H2 | 1.099620 |
| C1 | H3 | 1.098808 |
| C5 | N44 | 1.327823 |
| C5 | C6 | 1.400562 |
| C6 | H7 | 1.090634 |
| C6 | C8 | 1.404637 |
| C8 | N43 | 1.350948 |
| C8 | C9 | 1.507714 |
| C9 | H11 | 1.096691 |
| C9 | H10 | 1.100540 |
| C9 | H12 | 1.101027 |
| C13 | N43 | 1.419888 |
| C13 | C21 | 1.403061 |
| C13 | C14 | 1.404749 |
| C14 | H51 | 1.092992 |
| C14 | C15 | 1.393839 |
| C15 | C17 | 1.392996 |
| C15 | H16 | 1.092901 |
| C17 | H18 | 1.092124 |
| C17 | C19 | 1.396349 |
| C19 | H20 | 1.092847 |
| C19 | C21 | 1.391124 |
| C21 | H50 | 1.090651 |
| C22 | C23 | 1.456024 |
| C22 | N44 | 1.387497 |
| C22 | Nb46 | 2.226266 |
| C22 | C30 | 1.440881 |
| C23 | C24 | 1.431249 |
| C23 | H52 | 1.095410 |
| C23 | Nb46 | 2.363551 |
| C24 | H25 | 1.093111 |
| C24 | C26 | 1.368666 |
| C26 | H27 | 1.091695 |
| C26 | C28 | 1.429441 |
| C28 | H29 | 1.093179 |
| C28 | C30 | 1.364966 |
| C30 | H53 | 1.091241 |
| C31 | H49 | 1.105587 |
| C31 | H47 | 1.107865 |
| C31 | N45 | 1.413298 |
| C31 | H48 | 1.106070 |
| C32 | C41 | 1.398232 |
| C32 | C34 | 1.402692 |
| C32 | H33 | 1.091053 |
| C34 | H35 | 1.092461 |
| C34 | C36 | 1.385928 |
| C36 | H37 | 1.090643 |
| C36 | C38 | 1.400404 |
| C38 | C39 | 1.400438 |
| C38 | F54 | 1.325392 |
| C39 | C41 | 1.406122 |
| C39 | H40 | 1.092287 |
| C41 | H42 | 1.089911 |
| N43 | Nb46 | 2.177918 |
| N44 | Nb46 | 2.058649 |
| N45 | Nb46 | 1.770368 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.46618305 | Eh |
| Nuclear Repulsion | 2993.93695531 | Eh |
| Electronic Energy | -4242.40313836 | Eh |
| One Electron Energy | -7672.32400946 | Eh |
| Two Electron Energy | 3429.92087109 | Eh |
| Potential Energy | -2446.79505373 | Eh |
| Kinetic Energy | 1198.32887068 | Eh |
| Virial Ratio | 2.04183936 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.98997 | 23.35219 | -0.63778 |
| y | 3.57637 | -4.07018 | -0.49381 |
| z | 17.35097 | -16.96345 | 0.38752 |
| μ [Debye] | 2.27457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.46618305 | Eh |
| Dispersion correction | -0.08159572 | Eh |
| Final Single Point Energy | -1248.54777877 | Eh |
| Nuclear Repulsion | 2993.93695531 | Eh |
Report data
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