GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-19-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492542 |
| 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 | 1.859232 |
| Os1 | H39 | 1.652936 |
| Os1 | P4 | 2.351795 |
| Os1 | P5 | 2.348293 |
| Os1 | H38 | 1.813218 |
| Os1 | H2 | 1.793576 |
| H2 | B36 | 1.369090 |
| P4 | C26 | 1.826991 |
| P4 | C18 | 1.828865 |
| P4 | C22 | 1.828932 |
| P5 | C14 | 1.827330 |
| P5 | C6 | 1.828173 |
| P5 | C10 | 1.829782 |
| C6 | H7 | 1.100829 |
| C6 | H9 | 1.099065 |
| C6 | H8 | 1.099854 |
| C10 | H12 | 1.100544 |
| C10 | H11 | 1.099383 |
| C10 | H13 | 1.099595 |
| C14 | H16 | 1.100787 |
| C14 | H15 | 1.099846 |
| C14 | H17 | 1.099858 |
| C18 | H21 | 1.099501 |
| C18 | H19 | 1.100617 |
| C18 | H20 | 1.099390 |
| C22 | H23 | 1.099651 |
| C22 | H25 | 1.099120 |
| C22 | H24 | 1.100983 |
| C26 | H27 | 1.099435 |
| C26 | H28 | 1.100725 |
| C26 | H29 | 1.099749 |
| C30 | O31 | 1.157396 |
| H32 | N37 | 1.016417 |
| H33 | N37 | 1.016199 |
| H34 | B36 | 1.226673 |
| H35 | B36 | 1.228393 |
| B36 | N37 | 1.528498 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40903660 | Eh |
| Nuclear Repulsion | 1317.65615766 | Eh |
| Electronic Energy | -2527.06519426 | Eh |
| One Electron Energy | -4312.08387642 | Eh |
| Two Electron Energy | 1785.01868215 | Eh |
| Potential Energy | -2352.11106200 | Eh |
| Kinetic Energy | 1142.70202540 | Eh |
| Virial Ratio | 2.05837656 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.01932 | -1.85358 | 0.16574 |
| y | 26.51722 | -26.29598 | 0.22125 |
| z | 19.99732 | -21.16918 | -1.17186 |
| μ [Debye] | 3.06039 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.4090366 | Eh |
| Dispersion correction | -0.04870895 | Eh |
| Final Single Point Energy | -1209.46012409 | Eh |
| Nuclear Repulsion | 1317.65615766 | Eh |
| Zero point vibrational energy | 0.32001646 | Eh |
| Total enthalpy | -1209.11424821 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03451984 | Eh |
| Rotational entropy | 0.01564961 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07101551 | Eh |
| Final Gibbs free energy | -1209.18526372 | Eh |
Report data
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