GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-19-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492526 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | C30 | 1.859237 |
| Os1 | H39 | 1.653086 |
| Os1 | P4 | 2.351716 |
| Os1 | P5 | 2.348462 |
| Os1 | H38 | 1.813416 |
| Os1 | H2 | 1.793324 |
| H2 | B36 | 1.369520 |
| P4 | C26 | 1.826924 |
| P4 | C18 | 1.828865 |
| P4 | C22 | 1.828898 |
| P5 | C14 | 1.827299 |
| P5 | C6 | 1.828149 |
| P5 | C10 | 1.829821 |
| C6 | H7 | 1.100818 |
| C6 | H9 | 1.099057 |
| C6 | H8 | 1.099810 |
| C10 | H12 | 1.100544 |
| C10 | H11 | 1.099476 |
| C10 | H13 | 1.099677 |
| C14 | H16 | 1.100759 |
| C14 | H15 | 1.099783 |
| C14 | H17 | 1.099946 |
| C18 | H21 | 1.099485 |
| C18 | H19 | 1.100606 |
| C18 | H20 | 1.099378 |
| C22 | H23 | 1.099642 |
| C22 | H25 | 1.099055 |
| C22 | H24 | 1.100969 |
| C26 | H27 | 1.099417 |
| C26 | H28 | 1.100741 |
| C26 | H29 | 1.099710 |
| C30 | O31 | 1.157367 |
| H32 | N37 | 1.016456 |
| H33 | N37 | 1.016275 |
| H34 | B36 | 1.226530 |
| H35 | B36 | 1.228404 |
| B36 | N37 | 1.528229 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40775167 | Eh |
| Nuclear Repulsion | 1315.82917544 | Eh |
| Electronic Energy | -2525.23692711 | Eh |
| One Electron Energy | -4308.36576788 | Eh |
| Two Electron Energy | 1783.12884076 | Eh |
| Potential Energy | -2352.07703255 | Eh |
| Kinetic Energy | 1142.66928088 | Eh |
| Virial Ratio | 2.05840576 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.12677 | -1.95945 | 0.16732 |
| y | 26.51137 | -26.29079 | 0.22058 |
| z | 20.01699 | -21.18714 | -1.17015 |
| μ [Debye] | 3.05641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.40775167 | Eh |
| Dispersion correction | -0.04870771 | Eh |
| Final Single Point Energy | -1209.46012247 | Eh |
| Nuclear Repulsion | 1315.82917544 | Eh |
| Zero point vibrational energy | 0.32000851 | Eh |
| Total enthalpy | -1209.11298508 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03347817 | Eh |
| Rotational entropy | 0.0156527 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.06997694 | Eh |
| Final Gibbs free energy | -1209.18296202 | Eh |
Report data
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