GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-8-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501324 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.096755 |
| C1 | H2 | 1.100047 |
| C1 | C5 | 1.504337 |
| C1 | H4 | 1.100227 |
| C5 | C6 | 1.396651 |
| C5 | N44 | 1.347917 |
| C6 | H7 | 1.090138 |
| C6 | C8 | 1.425551 |
| C8 | N43 | 1.318645 |
| C8 | C9 | 1.503473 |
| C9 | H11 | 1.096175 |
| C9 | H12 | 1.100192 |
| C9 | H10 | 1.100632 |
| C13 | N43 | 1.421376 |
| C13 | C21 | 1.398550 |
| C13 | C14 | 1.396879 |
| C14 | C15 | 1.393005 |
| C14 | H51 | 1.091614 |
| C15 | C17 | 1.394309 |
| C15 | H16 | 1.092729 |
| C17 | H18 | 1.092312 |
| C17 | C19 | 1.394784 |
| C19 | H20 | 1.092715 |
| C19 | C21 | 1.392940 |
| C21 | H50 | 1.092086 |
| C22 | N44 | 1.409553 |
| C22 | C30 | 1.401895 |
| C22 | C23 | 1.403753 |
| C23 | C24 | 1.393898 |
| C23 | H52 | 1.097340 |
| C24 | H25 | 1.092260 |
| C24 | C26 | 1.392898 |
| C26 | C28 | 1.396257 |
| C26 | H27 | 1.092154 |
| C28 | H29 | 1.092758 |
| C28 | C30 | 1.390871 |
| C30 | H53 | 1.092102 |
| C31 | H48 | 1.104981 |
| C31 | N45 | 1.414795 |
| C31 | H47 | 1.106255 |
| C31 | H49 | 1.105607 |
| C32 | C34 | 1.387603 |
| C32 | C41 | 1.406590 |
| C32 | H33 | 1.091482 |
| C34 | C36 | 1.402699 |
| C34 | H35 | 1.094780 |
| C36 | Nb46 | 2.459910 |
| C36 | H37 | 1.098845 |
| C36 | C38 | 1.467915 |
| C38 | Nb46 | 2.102412 |
| C38 | F54 | 1.402570 |
| C38 | C39 | 1.456453 |
| C39 | C41 | 1.387355 |
| C39 | H40 | 1.093438 |
| C41 | H42 | 1.094479 |
| N43 | Nb46 | 2.146759 |
| N44 | Nb46 | 2.109792 |
| N45 | Nb46 | 1.762036 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.45920015 | Eh |
| Nuclear Repulsion | 2921.21315562 | Eh |
| Electronic Energy | -4169.67235577 | Eh |
| One Electron Energy | -7527.27292935 | Eh |
| Two Electron Energy | 3357.60057358 | Eh |
| Potential Energy | -2446.77335837 | Eh |
| Kinetic Energy | 1198.31415822 | Eh |
| Virial Ratio | 2.04184632 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.73196 | 19.71326 | -0.01870 |
| y | 14.56245 | -13.40639 | 1.15606 |
| z | 38.32801 | -36.68336 | 1.64465 |
| μ [Debye] | 5.11003 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.45920015 | Eh |
| Dispersion correction | -0.07871011 | Eh |
| Final Single Point Energy | -1248.54603215 | Eh |
| Nuclear Repulsion | 2921.21315562 | Eh |
| Zero point vibrational energy | 0.43363621 | Eh |
| Total enthalpy | -1248.07263988 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04753129 | Eh |
| Rotational entropy | 0.0170315 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08561792 | Eh |
| Final Gibbs free energy | -1248.1582578 | Eh |
Report data
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