GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-19-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472523 |
| 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 | H39 | 1.652567 |
| Os1 | C30 | 1.859439 |
| Os1 | P4 | 2.351772 |
| Os1 | H2 | 1.794710 |
| Os1 | P5 | 2.348762 |
| Os1 | H38 | 1.812829 |
| H2 | B36 | 1.369378 |
| P4 | C18 | 1.828868 |
| P4 | C22 | 1.828888 |
| P4 | C26 | 1.826889 |
| P5 | C14 | 1.827315 |
| P5 | C6 | 1.828133 |
| P5 | C10 | 1.829742 |
| C6 | H7 | 1.100808 |
| C6 | H9 | 1.099107 |
| C6 | H8 | 1.099894 |
| C10 | H12 | 1.100548 |
| C10 | H11 | 1.099375 |
| C10 | H13 | 1.099587 |
| C14 | H16 | 1.100762 |
| C14 | H15 | 1.099820 |
| C14 | H17 | 1.099834 |
| C18 | H21 | 1.099488 |
| C18 | H19 | 1.100599 |
| C18 | H20 | 1.099373 |
| C22 | H23 | 1.099659 |
| C22 | H24 | 1.100958 |
| C22 | H25 | 1.099106 |
| C26 | H28 | 1.100726 |
| C26 | H29 | 1.099739 |
| C26 | H27 | 1.099392 |
| C30 | O31 | 1.157463 |
| H32 | N37 | 1.016466 |
| H33 | N37 | 1.016199 |
| H34 | B36 | 1.226544 |
| H35 | B36 | 1.228352 |
| B36 | N37 | 1.528512 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40301925 | Eh |
| Nuclear Repulsion | 1323.12540670 | Eh |
| Electronic Energy | -2532.52842595 | Eh |
| One Electron Energy | -4322.99673095 | Eh |
| Two Electron Energy | 1790.46830500 | Eh |
| Potential Energy | -2352.10388447 | Eh |
| Kinetic Energy | 1142.70086522 | Eh |
| Virial Ratio | 2.05837237 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.19786 | -0.97185 | 0.22601 |
| y | 25.91714 | -25.64529 | 0.27185 |
| z | 21.45036 | -22.59034 | -1.13998 |
| μ [Debye] | 3.03374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.40301925 | Eh |
| Dispersion correction | -0.04872681 | Eh |
| Final Single Point Energy | -1209.46011288 | Eh |
| Nuclear Repulsion | 1323.1254067 | Eh |
| Zero point vibrational energy | 0.31976442 | Eh |
| Total enthalpy | -1209.1084947 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03533597 | Eh |
| Rotational entropy | 0.01563352 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07181556 | Eh |
| Final Gibbs free energy | -1209.18031026 | Eh |
Report data
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