GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-19-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472814 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | H2 | 1.758995 |
| Os1 | P5 | 2.352413 |
| Os1 | H3 | 1.815633 |
| Os1 | P4 | 2.352587 |
| Os1 | H39 | 1.672392 |
| Os1 | C30 | 1.868306 |
| Os1 | H38 | 1.788463 |
| H2 | B36 | 1.463628 |
| P4 | C26 | 1.824849 |
| P4 | C22 | 1.827963 |
| P4 | C18 | 1.829687 |
| P5 | C14 | 1.826543 |
| P5 | C6 | 1.828616 |
| P5 | C10 | 1.824671 |
| C6 | H7 | 1.100574 |
| C6 | H9 | 1.100031 |
| C6 | H8 | 1.099999 |
| C10 | H11 | 1.103298 |
| C10 | H12 | 1.100730 |
| C10 | H13 | 1.099937 |
| C14 | H16 | 1.100638 |
| C14 | H17 | 1.099157 |
| C14 | H15 | 1.098961 |
| C18 | H20 | 1.099204 |
| C18 | H21 | 1.098892 |
| C18 | H19 | 1.100614 |
| C22 | H25 | 1.098147 |
| C22 | H24 | 1.100844 |
| C22 | H23 | 1.099682 |
| C26 | H27 | 1.099541 |
| C26 | H28 | 1.100739 |
| C26 | H29 | 1.099588 |
| C30 | O31 | 1.154527 |
| H32 | N37 | 1.014900 |
| H33 | N37 | 1.016024 |
| H34 | B36 | 1.226545 |
| H35 | B36 | 1.226096 |
| B36 | N37 | 1.476983 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.33710428 | Eh |
| Nuclear Repulsion | 1307.45115378 | Eh |
| Electronic Energy | -2516.78825806 | Eh |
| One Electron Energy | -4291.71389227 | Eh |
| Two Electron Energy | 1774.92563421 | Eh |
| Potential Energy | -2351.72075235 | Eh |
| Kinetic Energy | 1142.38364807 | Eh |
| Virial Ratio | 2.05860856 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.51865 | -8.74959 | -0.23094 |
| y | 28.32958 | -27.86104 | 0.46853 |
| z | 33.11551 | -33.72342 | -0.60790 |
| μ [Debye] | 2.03726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.33710428 | Eh |
| Dispersion correction | -0.04852153 | Eh |
| Final Single Point Energy | -1209.46275247 | Eh |
| Nuclear Repulsion | 1307.45115378 | Eh |
| Zero point vibrational energy | 0.3132205 | Eh |
| Total enthalpy | -1209.04897748 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03474499 | Eh |
| Rotational entropy | 0.015681 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07127206 | Eh |
| Final Gibbs free energy | -1209.12024953 | Eh |
Report data
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