GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-4-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472619 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827282 |
| P1 | Mn13 | 2.221423 |
| P1 | C27 | 1.831819 |
| P1 | C5 | 1.844003 |
| N2 | C4 | 1.436062 |
| N2 | Mn13 | 2.105216 |
| N2 | C3 | 1.436052 |
| C3 | H20 | 1.121365 |
| C3 | C8 | 1.525291 |
| C3 | H21 | 1.108281 |
| C4 | H24 | 1.108278 |
| C4 | C5 | 1.525340 |
| C4 | H23 | 1.121345 |
| C5 | H7 | 1.102385 |
| C5 | H6 | 1.102199 |
| C8 | H9 | 1.102389 |
| C8 | H22 | 1.102214 |
| C8 | P10 | 1.843929 |
| P10 | C18 | 1.827302 |
| P10 | C25 | 1.831881 |
| P10 | Mn13 | 2.221600 |
| C11 | O12 | 1.157467 |
| C11 | Mn13 | 1.765576 |
| Mn13 | H29 | 1.654803 |
| Mn13 | C14 | 1.767538 |
| Mn13 | H30 | 1.720366 |
| C14 | O15 | 1.157466 |
| C16 | H34 | 1.100105 |
| C16 | H33 | 1.099402 |
| C16 | H17 | 1.100533 |
| C18 | H37 | 1.100102 |
| C18 | H38 | 1.100546 |
| C18 | H19 | 1.099413 |
| C25 | H26 | 1.100961 |
| C25 | H35 | 1.099310 |
| C25 | H36 | 1.100058 |
| C27 | H28 | 1.099312 |
| C27 | H31 | 1.100948 |
| C27 | H32 | 1.100063 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.27861642 | Eh |
| Nuclear Repulsion | 2006.76680505 | Eh |
| Electronic Energy | -4438.04542147 | Eh |
| One Electron Energy | -7341.51985735 | Eh |
| Two Electron Energy | 2903.47443588 | Eh |
| Potential Energy | -4852.34055022 | Eh |
| Kinetic Energy | 2421.06193380 | Eh |
| Virial Ratio | 2.00421992 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04994 | -0.04572 | 0.00422 |
| y | -14.54080 | 13.59938 | -0.94142 |
| z | -3.87164 | 3.67712 | -0.19452 |
| μ [Debye] | 2.44347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.27861642 | Eh |
| Dispersion correction | -0.05151668 | Eh |
| Final Single Point Energy | -2431.33709658 | Eh |
| Nuclear Repulsion | 2006.76680505 | Eh |
| Zero point vibrational energy | 0.30585117 | Eh |
| Total enthalpy | -2431.00348944 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02903255 | Eh |
| Rotational entropy | 0.01569198 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06517595 | Eh |
| Final Gibbs free energy | -2431.0686654 | Eh |
Report data
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