GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-6-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472441 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.925789 |
| Fe1 | C23 | 1.725683 |
| Fe1 | P3 | 2.238025 |
| Fe1 | P2 | 2.211956 |
| Fe1 | N5 | 1.941450 |
| Fe1 | O25 | 2.112346 |
| P2 | H22 | 1.425385 |
| P2 | C17 | 1.866121 |
| P2 | H21 | 1.416303 |
| P3 | H19 | 1.426350 |
| P3 | H20 | 1.426241 |
| P3 | C36 | 1.766287 |
| N4 | C9 | 1.442184 |
| N4 | C14 | 1.344473 |
| N5 | C11 | 1.440739 |
| N5 | C15 | 1.327577 |
| H6 | C9 | 1.105345 |
| H7 | C11 | 1.107323 |
| H8 | C9 | 1.106619 |
| C9 | C11 | 1.534858 |
| H10 | C11 | 1.109979 |
| H12 | C14 | 1.105431 |
| H13 | C15 | 1.102579 |
| C14 | C17 | 1.524880 |
| C14 | H29 | 1.296223 |
| C15 | C36 | 1.382175 |
| H16 | C17 | 1.100923 |
| C17 | H18 | 1.099311 |
| C23 | O24 | 1.149233 |
| O25 | C26 | 1.279219 |
| C26 | C28 | 1.510428 |
| C26 | C27 | 1.516559 |
| C26 | H29 | 1.439912 |
| C27 | H31 | 1.103862 |
| C27 | H32 | 1.099591 |
| C27 | H30 | 1.098539 |
| C28 | H33 | 1.095561 |
| C28 | H34 | 1.099371 |
| C28 | H35 | 1.103053 |
| C36 | H37 | 1.089281 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37443138 | Eh |
| Nuclear Repulsion | 2218.82047000 | Eh |
| Electronic Energy | -4816.19490138 | Eh |
| One Electron Energy | -7998.23781343 | Eh |
| Two Electron Energy | 3182.04291205 | Eh |
| Potential Energy | -5184.01496114 | Eh |
| Kinetic Energy | 2586.64052976 | Eh |
| Virial Ratio | 2.00414975 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.74431 | 20.01237 | -1.73195 |
| y | -12.22575 | 12.62676 | 0.40101 |
| z | 1.76490 | -1.73078 | 0.03412 |
| μ [Debye] | 4.51955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37443138 | Eh |
| Dispersion correction | -0.05179902 | Eh |
| Final Single Point Energy | -2597.42722699 | Eh |
| Nuclear Repulsion | 2218.82047 | Eh |
Report data
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