GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-18-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472410 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.498093 |
| C1 | C2 | 1.392260 |
| C1 | N6 | 1.350813 |
| C2 | C3 | 1.395296 |
| C2 | H8 | 1.090903 |
| C3 | C4 | 1.388183 |
| C3 | H7 | 1.092463 |
| C4 | C5 | 1.397861 |
| C4 | H9 | 1.091088 |
| C5 | C10 | 1.487527 |
| C5 | N6 | 1.354231 |
| N6 | Re26 | 2.207126 |
| C10 | P15 | 1.867636 |
| C10 | H11 | 1.100942 |
| C10 | C19 | 1.582278 |
| C12 | P16 | 1.868026 |
| C12 | H14 | 1.101148 |
| C12 | H13 | 1.104395 |
| P15 | C20 | 1.823675 |
| P15 | C21 | 1.826004 |
| P15 | Re26 | 2.373398 |
| P16 | C22 | 1.826725 |
| P16 | C23 | 1.824424 |
| P16 | Re26 | 2.358576 |
| C17 | O18 | 1.159204 |
| C17 | Re26 | 1.917024 |
| C19 | N27 | 1.258077 |
| C19 | C28 | 1.504884 |
| C20 | H38 | 1.098677 |
| C20 | H39 | 1.100648 |
| C20 | H40 | 1.099671 |
| C21 | H43 | 1.099421 |
| C21 | H42 | 1.100490 |
| C21 | H41 | 1.099909 |
| C22 | H30 | 1.100504 |
| C22 | H29 | 1.099686 |
| C22 | H31 | 1.099515 |
| C23 | H33 | 1.099310 |
| C23 | H32 | 1.099643 |
| C23 | H34 | 1.100744 |
| C24 | O25 | 1.165599 |
| C24 | Re26 | 1.918759 |
| Re26 | N27 | 2.178235 |
| C28 | H37 | 1.103661 |
| C28 | H35 | 1.103672 |
| C28 | H36 | 1.097756 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.30674883 | Eh |
| Nuclear Repulsion | 2489.18979869 | Eh |
| Electronic Energy | -4092.49654752 | Eh |
| One Electron Energy | -7178.58624805 | Eh |
| Two Electron Energy | 3086.08970053 | Eh |
| Potential Energy | -3144.69710242 | Eh |
| Kinetic Energy | 1541.39035359 | Eh |
| Virial Ratio | 2.04016919 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.45398 | 22.16854 | -0.28544 |
| y | 84.06368 | -82.64782 | 1.41586 |
| z | 83.36361 | -81.11097 | 2.25264 |
| μ [Debye] | 6.80165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.30674883 | Eh |
| Dispersion correction | -0.06777287 | Eh |
| Final Single Point Energy | -1603.3776037 | Eh |
| Nuclear Repulsion | 2489.18979869 | Eh |
| Zero point vibrational energy | 0.33600665 | Eh |
| Total enthalpy | -1603.01550872 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03911153 | Eh |
| Rotational entropy | 0.01638303 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07667186 | Eh |
| Final Gibbs free energy | -1603.09218059 | Eh |
Report data
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