GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-5-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472384 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | P2 | 2.204499 |
| Fe1 | C23 | 1.750182 |
| Fe1 | N4 | 1.953659 |
| Fe1 | P3 | 2.223518 |
| Fe1 | N5 | 1.946891 |
| Fe1 | O25 | 1.969932 |
| P2 | H22 | 1.428633 |
| P2 | H21 | 1.412017 |
| P2 | C17 | 1.865050 |
| P3 | C36 | 1.771083 |
| P3 | H20 | 1.428812 |
| P3 | H19 | 1.422411 |
| N4 | C9 | 1.449334 |
| N4 | C14 | 1.271587 |
| N5 | C11 | 1.434631 |
| N5 | C15 | 1.330339 |
| H6 | C9 | 1.103362 |
| H7 | C11 | 1.107028 |
| H8 | C9 | 1.102708 |
| C9 | C11 | 1.525691 |
| H10 | C11 | 1.110670 |
| H12 | C14 | 1.102439 |
| H13 | C15 | 1.102541 |
| C14 | C17 | 1.492667 |
| C15 | C36 | 1.379786 |
| H16 | C17 | 1.101277 |
| C17 | H18 | 1.101498 |
| C23 | O24 | 1.148994 |
| O25 | C26 | 1.382259 |
| C26 | H29 | 1.110557 |
| C26 | C28 | 1.527220 |
| C26 | C27 | 1.529561 |
| C27 | H30 | 1.101800 |
| C27 | H32 | 1.102157 |
| C27 | H31 | 1.103486 |
| C28 | H34 | 1.102497 |
| C28 | H35 | 1.102464 |
| C28 | H33 | 1.100154 |
| C36 | H37 | 1.089576 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.40409768 | Eh |
| Nuclear Repulsion | 2221.61377888 | Eh |
| Electronic Energy | -4819.01787655 | Eh |
| One Electron Energy | -8003.97086357 | Eh |
| Two Electron Energy | 3184.95298701 | Eh |
| Potential Energy | -5184.04458728 | Eh |
| Kinetic Energy | 2586.64048960 | Eh |
| Virial Ratio | 2.00416123 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.18302 | -24.10663 | 0.07639 |
| y | -0.93227 | -0.93205 | -1.86432 |
| z | 6.32024 | -5.92669 | 0.39355 |
| μ [Debye] | 4.84704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.40409768 | Eh |
| Dispersion correction | -0.05207931 | Eh |
| Final Single Point Energy | -2597.45917114 | Eh |
| Nuclear Repulsion | 2221.61377888 | Eh |
| Zero point vibrational energy | 0.29416306 | Eh |
| Total enthalpy | -2597.14435486 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02914163 | Eh |
| Rotational entropy | 0.01566049 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06531218 | Eh |
| Final Gibbs free energy | -2597.20966704 | Eh |
Report data
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