GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-4-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472315 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827277 |
| P1 | Mn13 | 2.221371 |
| P1 | C27 | 1.831814 |
| P1 | C5 | 1.843985 |
| N2 | C4 | 1.436051 |
| N2 | Mn13 | 2.105279 |
| N2 | C3 | 1.436061 |
| C3 | H20 | 1.121356 |
| C3 | C8 | 1.525310 |
| C3 | H21 | 1.108290 |
| C4 | H24 | 1.108285 |
| C4 | C5 | 1.525327 |
| C4 | H23 | 1.121358 |
| C5 | H7 | 1.102393 |
| C5 | H6 | 1.102199 |
| C8 | H9 | 1.102389 |
| C8 | H22 | 1.102212 |
| C8 | P10 | 1.843928 |
| P10 | C18 | 1.827301 |
| P10 | C25 | 1.831880 |
| P10 | Mn13 | 2.221595 |
| C11 | O12 | 1.157467 |
| C11 | Mn13 | 1.765583 |
| Mn13 | H29 | 1.654805 |
| Mn13 | C14 | 1.767537 |
| Mn13 | H30 | 1.720310 |
| C14 | O15 | 1.157469 |
| C16 | H34 | 1.100105 |
| C16 | H33 | 1.099402 |
| C16 | H17 | 1.100532 |
| C18 | H37 | 1.100103 |
| C18 | H38 | 1.100547 |
| C18 | H19 | 1.099413 |
| C25 | H26 | 1.100962 |
| C25 | H35 | 1.099311 |
| C25 | H36 | 1.100057 |
| C27 | H28 | 1.099315 |
| C27 | H31 | 1.100947 |
| C27 | H32 | 1.100064 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.27663821 | Eh |
| Nuclear Repulsion | 1985.12207436 | Eh |
| Electronic Energy | -4416.39871257 | Eh |
| One Electron Energy | -7298.28084901 | Eh |
| Two Electron Energy | 2881.88213644 | Eh |
| Potential Energy | -4851.54043777 | Eh |
| Kinetic Energy | 2420.26379956 | Eh |
| Virial Ratio | 2.00455026 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03883 | -0.03539 | 0.00343 |
| y | -14.53570 | 13.59450 | -0.94120 |
| z | -3.88643 | 3.69081 | -0.19561 |
| μ [Debye] | 2.44347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.27663821 | Eh |
| Dispersion correction | -0.05151653 | Eh |
| Final Single Point Energy | -2431.33709706 | Eh |
| Nuclear Repulsion | 1985.12207436 | Eh |
| Zero point vibrational energy | 0.30632817 | Eh |
| Total enthalpy | -2431.00171603 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03163204 | Eh |
| Rotational entropy | 0.01569107 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06777453 | Eh |
| Final Gibbs free energy | -2431.06618683 | Eh |
Report data
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