GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-4-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501321 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827271 |
| P1 | Mn13 | 2.221385 |
| P1 | C27 | 1.831813 |
| P1 | C5 | 1.844017 |
| N2 | C4 | 1.436063 |
| N2 | Mn13 | 2.105231 |
| N2 | C3 | 1.436060 |
| C3 | H20 | 1.121358 |
| C3 | C8 | 1.525293 |
| C3 | H21 | 1.108293 |
| C4 | H24 | 1.108280 |
| C4 | C5 | 1.525360 |
| C4 | H23 | 1.121361 |
| C5 | H7 | 1.102397 |
| C5 | H6 | 1.102197 |
| C8 | H9 | 1.102390 |
| C8 | H22 | 1.102212 |
| C8 | P10 | 1.843932 |
| P10 | C18 | 1.827299 |
| P10 | C25 | 1.831878 |
| P10 | Mn13 | 2.221585 |
| C11 | O12 | 1.157467 |
| C11 | Mn13 | 1.765574 |
| Mn13 | H29 | 1.654791 |
| Mn13 | C14 | 1.767545 |
| Mn13 | H30 | 1.720303 |
| C14 | O15 | 1.157469 |
| C16 | H34 | 1.100105 |
| C16 | H33 | 1.099404 |
| C16 | H17 | 1.100532 |
| C18 | H37 | 1.100103 |
| C18 | H38 | 1.100547 |
| C18 | H19 | 1.099414 |
| C25 | H26 | 1.100961 |
| C25 | H35 | 1.099312 |
| C25 | H36 | 1.100057 |
| C27 | H28 | 1.099313 |
| C27 | H31 | 1.100949 |
| C27 | H32 | 1.100063 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.27871739 | Eh |
| Nuclear Repulsion | 2006.66966976 | Eh |
| Electronic Energy | -4437.94838716 | Eh |
| One Electron Energy | -7341.31444782 | Eh |
| Two Electron Energy | 2903.36606066 | Eh |
| Potential Energy | -4852.33636001 | Eh |
| Kinetic Energy | 2421.05764261 | Eh |
| Virial Ratio | 2.00422174 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04924 | -0.04513 | 0.00411 |
| y | -14.53939 | 13.59792 | -0.94147 |
| z | -3.87556 | 3.68050 | -0.19505 |
| μ [Debye] | 2.44387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.27871739 | Eh |
| Dispersion correction | -0.0515165 | Eh |
| Final Single Point Energy | -2431.33709683 | Eh |
| Nuclear Repulsion | 2006.66966976 | Eh |
| Zero point vibrational energy | 0.30590232 | Eh |
| Total enthalpy | -2431.00356396 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02897094 | Eh |
| Rotational entropy | 0.01569225 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.0651146 | Eh |
| Final Gibbs free energy | -2431.06867856 | Eh |
Report data
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