GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-19-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472413 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | H2 | 1.866840 |
| Os1 | P5 | 2.328470 |
| Os1 | H38 | 1.753635 |
| Os1 | P4 | 2.340176 |
| Os1 | C30 | 1.885349 |
| Os1 | H39 | 1.624647 |
| H2 | B36 | 1.279707 |
| H3 | N37 | 1.044711 |
| P4 | C18 | 1.834510 |
| P4 | C26 | 1.832724 |
| P4 | C22 | 1.832086 |
| P5 | C6 | 1.832806 |
| P5 | C10 | 1.831007 |
| P5 | C14 | 1.841241 |
| C6 | H7 | 1.101008 |
| C6 | H8 | 1.099648 |
| C6 | H9 | 1.099507 |
| C10 | H12 | 1.101084 |
| C10 | H11 | 1.099122 |
| C10 | H13 | 1.099007 |
| C14 | H15 | 1.100558 |
| C14 | H17 | 1.100636 |
| C14 | H16 | 1.101218 |
| C18 | H20 | 1.099227 |
| C18 | H21 | 1.099316 |
| C18 | H19 | 1.101060 |
| C22 | H23 | 1.099321 |
| C22 | H25 | 1.099028 |
| C22 | H24 | 1.101197 |
| C26 | H28 | 1.101032 |
| C26 | H29 | 1.099846 |
| C26 | H27 | 1.099001 |
| C30 | O31 | 1.160164 |
| H32 | N37 | 1.019754 |
| H33 | N37 | 1.019697 |
| H34 | B36 | 1.215464 |
| H35 | B36 | 1.222580 |
| B36 | N37 | 1.604009 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41875502 | Eh |
| Nuclear Repulsion | 1326.17533624 | Eh |
| Electronic Energy | -2535.59409126 | Eh |
| One Electron Energy | -4329.49780989 | Eh |
| Two Electron Energy | 1793.90371863 | Eh |
| Potential Energy | -2352.11832287 | Eh |
| Kinetic Energy | 1142.69956785 | Eh |
| Virial Ratio | 2.05838734 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.99294 | 1.58398 | 0.59103 |
| y | 19.68380 | -17.71134 | 1.97246 |
| z | 10.44515 | -10.99373 | -0.54858 |
| μ [Debye] | 5.41640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41875502 | Eh |
| Dispersion correction | -0.04811588 | Eh |
| Final Single Point Energy | -1209.4830936 | Eh |
| Nuclear Repulsion | 1326.17533624 | Eh |
| Zero point vibrational energy | 0.32605804 | Eh |
| Total enthalpy | -1209.13319293 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03577376 | Eh |
| Rotational entropy | 0.01563782 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07225765 | Eh |
| Final Gibbs free energy | -1209.20545058 | Eh |
Report data
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