GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/QCI_HEV/reaction_19 reaction-19-qci-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472923 |
| 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 | H2 | 1.770799 |
| Os1 | P5 | 2.355850 |
| Os1 | H3 | 1.875081 |
| Os1 | H38 | 1.815284 |
| Os1 | P4 | 2.350884 |
| Os1 | C30 | 1.861347 |
| Os1 | H39 | 1.665416 |
| H2 | B36 | 1.418775 |
| P4 | C18 | 1.828931 |
| P4 | C26 | 1.826520 |
| P4 | C22 | 1.829256 |
| P5 | C6 | 1.827892 |
| P5 | C10 | 1.830735 |
| P5 | C14 | 1.826809 |
| C6 | H7 | 1.100554 |
| C6 | H8 | 1.099383 |
| C6 | H9 | 1.099384 |
| C10 | H12 | 1.100916 |
| C10 | H13 | 1.099111 |
| C10 | H11 | 1.099818 |
| C14 | H16 | 1.100723 |
| C14 | H17 | 1.099099 |
| C14 | H15 | 1.098993 |
| C18 | H20 | 1.099342 |
| C18 | H21 | 1.099602 |
| C18 | H19 | 1.100591 |
| C22 | H23 | 1.099643 |
| C22 | H25 | 1.099108 |
| C22 | H24 | 1.101010 |
| C26 | H28 | 1.100681 |
| C26 | H29 | 1.099764 |
| C26 | H27 | 1.099349 |
| C30 | O31 | 1.156013 |
| H32 | N37 | 1.014676 |
| H33 | N37 | 1.014783 |
| H34 | B36 | 1.225936 |
| H35 | B36 | 1.225738 |
| B36 | N37 | 1.503574 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41015784 | Eh |
| Nuclear Repulsion | 1317.97300378 | Eh |
| Electronic Energy | -2527.38316162 | Eh |
| One Electron Energy | -4312.73754172 | Eh |
| Two Electron Energy | 1785.35438010 | Eh |
| Potential Energy | -2352.09871853 | Eh |
| Kinetic Energy | 1142.68856069 | Eh |
| Virial Ratio | 2.05839001 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.42805 | -1.22521 | 0.20284 |
| y | 23.55033 | -23.27344 | 0.27689 |
| z | 22.82665 | -24.02427 | -1.19762 |
| μ [Debye] | 3.16667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41015784 | Eh |
| Dispersion correction | -0.04851592 | Eh |
| Final Single Point Energy | -1209.45855613 | Eh |
| Nuclear Repulsion | 1317.97300378 | Eh |
| Zero point vibrational energy | 0.32012326 | Eh |
| Total enthalpy | -1209.11477176 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03525772 | Eh |
| Rotational entropy | 0.01564691 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07175069 | Eh |
| Final Gibbs free energy | -1209.18675214 | Eh |
Report data
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