GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_19 reaction-19-nebts-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472886 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | H2 | 1.772194 |
| Os1 | P5 | 2.356006 |
| Os1 | H3 | 1.880462 |
| Os1 | H38 | 1.815261 |
| Os1 | P4 | 2.350830 |
| Os1 | C30 | 1.861000 |
| Os1 | H39 | 1.664588 |
| H2 | B36 | 1.414761 |
| P4 | C18 | 1.828892 |
| P4 | C26 | 1.826528 |
| P4 | C22 | 1.829274 |
| P5 | C6 | 1.827908 |
| P5 | C10 | 1.830699 |
| P5 | C14 | 1.826980 |
| C6 | H7 | 1.100553 |
| C6 | H8 | 1.099380 |
| C6 | H9 | 1.099389 |
| C10 | H12 | 1.100918 |
| C10 | H13 | 1.099104 |
| C10 | H11 | 1.099806 |
| C14 | H16 | 1.100728 |
| C14 | H17 | 1.099105 |
| C14 | H15 | 1.099005 |
| C18 | H20 | 1.099307 |
| C18 | H21 | 1.099590 |
| C18 | H19 | 1.100591 |
| C22 | H23 | 1.099641 |
| C22 | H25 | 1.099110 |
| C22 | H24 | 1.101013 |
| C26 | H28 | 1.100680 |
| C26 | H29 | 1.099765 |
| C26 | H27 | 1.099330 |
| C30 | O31 | 1.156071 |
| H32 | N37 | 1.014818 |
| H33 | N37 | 1.014902 |
| H34 | B36 | 1.226026 |
| H35 | B36 | 1.225982 |
| B36 | N37 | 1.505613 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41009013 | Eh |
| Nuclear Repulsion | 1319.29615215 | Eh |
| Electronic Energy | -2528.70624227 | Eh |
| One Electron Energy | -4315.38289514 | Eh |
| Two Electron Energy | 1786.67665286 | Eh |
| Potential Energy | -2352.10236367 | Eh |
| Kinetic Energy | 1142.69227354 | Eh |
| Virial Ratio | 2.05838651 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.19256 | -0.97836 | 0.21420 |
| y | 22.54116 | -22.22201 | 0.31915 |
| z | 23.46231 | -24.64755 | -1.18525 |
| μ [Debye] | 3.16712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41009013 | Eh |
| Dispersion correction | -0.0485337 | Eh |
| Final Single Point Energy | -1209.45854999 | Eh |
| Nuclear Repulsion | 1319.29615215 | Eh |
| Zero point vibrational energy | 0.3201342 | Eh |
| Total enthalpy | -1209.11574381 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03526548 | Eh |
| Rotational entropy | 0.01564573 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07175728 | Eh |
| Final Gibbs free energy | -1209.18546141 | Eh |
Report data
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