GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-4-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492530 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827266 |
| P1 | Mn13 | 2.221334 |
| P1 | C27 | 1.831813 |
| P1 | C5 | 1.844037 |
| N2 | C4 | 1.436072 |
| N2 | Mn13 | 2.105332 |
| N2 | C3 | 1.436073 |
| C3 | H20 | 1.121351 |
| C3 | C8 | 1.525287 |
| C3 | H21 | 1.108300 |
| C4 | H24 | 1.108288 |
| C4 | C5 | 1.525316 |
| C4 | H23 | 1.121363 |
| C5 | H7 | 1.102399 |
| C5 | H6 | 1.102195 |
| C8 | H9 | 1.102389 |
| C8 | H22 | 1.102212 |
| C8 | P10 | 1.843917 |
| P10 | C18 | 1.827297 |
| P10 | C25 | 1.831875 |
| P10 | Mn13 | 2.221559 |
| C11 | O12 | 1.157466 |
| C11 | Mn13 | 1.765574 |
| Mn13 | H29 | 1.654823 |
| Mn13 | C14 | 1.767555 |
| Mn13 | H30 | 1.720226 |
| C14 | O15 | 1.157468 |
| C16 | H34 | 1.100104 |
| C16 | H33 | 1.099405 |
| C16 | H17 | 1.100532 |
| C18 | H37 | 1.100103 |
| C18 | H38 | 1.100548 |
| C18 | H19 | 1.099415 |
| C25 | H26 | 1.100961 |
| C25 | H35 | 1.099312 |
| C25 | H36 | 1.100057 |
| C27 | H28 | 1.099312 |
| C27 | H31 | 1.100949 |
| C27 | H32 | 1.100062 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.28005638 | Eh |
| Nuclear Repulsion | 2006.89313230 | Eh |
| Electronic Energy | -4438.17318867 | Eh |
| One Electron Energy | -7341.73937062 | Eh |
| Two Electron Energy | 2903.56618195 | Eh |
| Potential Energy | -4852.34518717 | Eh |
| Kinetic Energy | 2421.06513079 | Eh |
| Virial Ratio | 2.00421919 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04615 | -0.04227 | 0.00388 |
| y | -14.53976 | 13.59828 | -0.94149 |
| z | -3.87369 | 3.67879 | -0.19490 |
| μ [Debye] | 2.44383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.28005638 | Eh |
| Dispersion correction | -0.05151654 | Eh |
| Final Single Point Energy | -2431.33709694 | Eh |
| Nuclear Repulsion | 2006.8931323 | Eh |
| Zero point vibrational energy | 0.30591651 | Eh |
| Total enthalpy | -2431.00396424 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03133042 | Eh |
| Rotational entropy | 0.01569199 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06747383 | Eh |
| Final Gibbs free energy | -2431.07143808 | Eh |
Report data
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