GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-19-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472766 |
| 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 | P5 | 2.348534 |
| Os1 | H38 | 1.812967 |
| Os1 | H2 | 1.794170 |
| Os1 | P4 | 2.351798 |
| Os1 | C30 | 1.859367 |
| Os1 | H39 | 1.652740 |
| H2 | B36 | 1.369330 |
| P4 | C18 | 1.828859 |
| P4 | C26 | 1.826954 |
| P4 | C22 | 1.828907 |
| P5 | C14 | 1.827329 |
| P5 | C6 | 1.828132 |
| P5 | C10 | 1.829760 |
| C6 | H7 | 1.100827 |
| C6 | H9 | 1.099059 |
| C6 | H8 | 1.099860 |
| C10 | H12 | 1.100545 |
| C10 | H11 | 1.099399 |
| C10 | H13 | 1.099588 |
| C14 | H16 | 1.100785 |
| C14 | H15 | 1.099841 |
| C14 | H17 | 1.099856 |
| C18 | H21 | 1.099504 |
| C18 | H19 | 1.100615 |
| C18 | H20 | 1.099394 |
| C22 | H23 | 1.099657 |
| C22 | H25 | 1.099118 |
| C22 | H24 | 1.100979 |
| C26 | H29 | 1.099744 |
| C26 | H27 | 1.099429 |
| C26 | H28 | 1.100732 |
| C30 | O31 | 1.157417 |
| H32 | N37 | 1.016430 |
| H33 | N37 | 1.016205 |
| H34 | B36 | 1.226613 |
| H35 | B36 | 1.228369 |
| B36 | N37 | 1.528554 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40711800 | Eh |
| Nuclear Repulsion | 1317.20544942 | Eh |
| Electronic Energy | -2526.61256742 | Eh |
| One Electron Energy | -4311.20192815 | Eh |
| Two Electron Energy | 1784.58936073 | Eh |
| Potential Energy | -2352.08323887 | Eh |
| Kinetic Energy | 1142.67612087 | Eh |
| Virial Ratio | 2.05839887 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.60254 | -1.39747 | 0.20507 |
| y | 26.46512 | -26.22347 | 0.24165 |
| z | 20.35909 | -21.51875 | -1.15966 |
| μ [Debye] | 3.05572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.407118 | Eh |
| Dispersion correction | -0.04871989 | Eh |
| Final Single Point Energy | -1209.46011855 | Eh |
| Nuclear Repulsion | 1317.20544942 | Eh |
| Zero point vibrational energy | 0.31929431 | Eh |
| Total enthalpy | -1209.11312489 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03359071 | Eh |
| Rotational entropy | 0.01565046 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07008724 | Eh |
| Final Gibbs free energy | -1209.18321213 | Eh |
Report data
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