GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/GSM_EV_ES/reaction_19 reaction-19-gsm-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472902 |
| 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 | P5 | 2.348456 |
| Os1 | H38 | 1.813195 |
| Os1 | H2 | 1.793875 |
| Os1 | P4 | 2.351860 |
| Os1 | C30 | 1.859246 |
| Os1 | H39 | 1.652826 |
| H2 | B36 | 1.369244 |
| P4 | C18 | 1.828882 |
| P4 | C26 | 1.826968 |
| P4 | C22 | 1.828929 |
| P5 | C14 | 1.827320 |
| P5 | C6 | 1.828155 |
| P5 | C10 | 1.829769 |
| C6 | H7 | 1.100828 |
| C6 | H9 | 1.099065 |
| C6 | H8 | 1.099856 |
| C10 | H12 | 1.100546 |
| C10 | H11 | 1.099390 |
| C10 | H13 | 1.099592 |
| C14 | H16 | 1.100786 |
| C14 | H15 | 1.099847 |
| C14 | H17 | 1.099867 |
| C18 | H21 | 1.099505 |
| C18 | H19 | 1.100617 |
| C18 | H20 | 1.099388 |
| C22 | H23 | 1.099655 |
| C22 | H25 | 1.099120 |
| C22 | H24 | 1.100983 |
| C26 | H29 | 1.099745 |
| C26 | H27 | 1.099429 |
| C26 | H28 | 1.100728 |
| C30 | O31 | 1.157415 |
| H32 | N37 | 1.016401 |
| H33 | N37 | 1.016200 |
| H34 | B36 | 1.226633 |
| H35 | B36 | 1.228394 |
| B36 | N37 | 1.528457 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40709106 | Eh |
| Nuclear Repulsion | 1314.57096010 | Eh |
| Electronic Energy | -2523.97805115 | Eh |
| One Electron Energy | -4305.93436796 | Eh |
| Two Electron Energy | 1781.95631681 | Eh |
| Potential Energy | -2352.08859587 | Eh |
| Kinetic Energy | 1142.68150482 | Eh |
| Virial Ratio | 2.05839386 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.72541 | -1.53540 | 0.19001 |
| y | 26.65383 | -26.43443 | 0.21940 |
| z | 20.12098 | -21.28391 | -1.16293 |
| μ [Debye] | 3.04660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.40709106 | Eh |
| Dispersion correction | -0.04871879 | Eh |
| Final Single Point Energy | -1209.4601247 | Eh |
| Nuclear Repulsion | 1314.5709601 | Eh |
| Zero point vibrational energy | 0.31959818 | Eh |
| Total enthalpy | -1209.11476279 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03555595 | Eh |
| Rotational entropy | 0.01562962 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07203163 | Eh |
| Final Gibbs free energy | -1209.18481235 | Eh |
Report data
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