GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/irc_run reaction-5-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472343 |
| 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 | C23 | 1.742577 |
| Fe1 | P2 | 2.237706 |
| Fe1 | N4 | 1.960616 |
| Fe1 | P3 | 2.233354 |
| Fe1 | N5 | 1.941977 |
| Fe1 | O25 | 2.045301 |
| P2 | H21 | 1.417833 |
| P2 | H22 | 1.424722 |
| P2 | C17 | 1.824318 |
| P3 | C36 | 1.769999 |
| P3 | H20 | 1.426524 |
| P3 | H19 | 1.424578 |
| N4 | C9 | 1.440728 |
| N4 | C14 | 1.286249 |
| N5 | C15 | 1.328992 |
| N5 | C11 | 1.437792 |
| H6 | C9 | 1.104224 |
| H7 | C11 | 1.106636 |
| H8 | C9 | 1.103793 |
| C9 | C11 | 1.529956 |
| H10 | C11 | 1.110551 |
| H12 | C14 | 1.102489 |
| H13 | C15 | 1.102500 |
| C14 | C17 | 1.450077 |
| C15 | C36 | 1.382106 |
| H16 | C17 | 1.094452 |
| C17 | H18 | 1.326069 |
| H18 | O25 | 1.323399 |
| C23 | O24 | 1.147883 |
| O25 | C26 | 1.400300 |
| C26 | H29 | 1.106235 |
| C26 | C28 | 1.522054 |
| C26 | C27 | 1.524410 |
| C27 | H32 | 1.100898 |
| C27 | H31 | 1.102665 |
| C27 | H30 | 1.101309 |
| C28 | H34 | 1.101666 |
| C28 | H35 | 1.101955 |
| C28 | H33 | 1.099416 |
| C36 | H37 | 1.089494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39322900 | Eh |
| Nuclear Repulsion | 2218.90896013 | Eh |
| Electronic Energy | -4816.30218914 | Eh |
| One Electron Energy | -7998.19810445 | Eh |
| Two Electron Energy | 3181.89591532 | Eh |
| Potential Energy | -5184.02336849 | Eh |
| Kinetic Energy | 2586.63013949 | Eh |
| Virial Ratio | 2.00416105 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.64614 | -24.38735 | 0.25879 |
| y | 0.08605 | -1.16772 | -1.08167 |
| z | 6.62311 | -6.40532 | 0.21779 |
| μ [Debye] | 2.88067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.393229 | Eh |
| Dispersion correction | -0.05214092 | Eh |
| Final Single Point Energy | -2597.44536992 | Eh |
| Nuclear Repulsion | 2218.90896013 | Eh |
Report data
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