GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/DNEB_HEV/reaction_19 reaction-19-dneb-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472895 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | P5 | 2.355077 |
| Os1 | H3 | 1.856908 |
| Os1 | H38 | 1.816103 |
| Os1 | H2 | 1.765120 |
| Os1 | C30 | 1.862384 |
| Os1 | H39 | 1.668899 |
| Os1 | P4 | 2.350684 |
| H2 | B36 | 1.435578 |
| P4 | C18 | 1.829058 |
| P4 | C26 | 1.826189 |
| P4 | C22 | 1.829412 |
| P5 | C6 | 1.827677 |
| P5 | C10 | 1.830572 |
| P5 | C14 | 1.826297 |
| C6 | H7 | 1.100564 |
| C6 | H8 | 1.099343 |
| C6 | H9 | 1.099332 |
| C10 | H12 | 1.100891 |
| C10 | H13 | 1.099129 |
| C10 | H11 | 1.099772 |
| C14 | H16 | 1.100792 |
| C14 | H17 | 1.098965 |
| C14 | H15 | 1.098897 |
| C18 | H20 | 1.099545 |
| C18 | H21 | 1.099700 |
| C18 | H19 | 1.100549 |
| C22 | H23 | 1.099687 |
| C22 | H25 | 1.098975 |
| C22 | H24 | 1.100908 |
| C26 | H28 | 1.100665 |
| C26 | H29 | 1.099747 |
| C26 | H27 | 1.099360 |
| C30 | O31 | 1.155831 |
| H32 | N37 | 1.014222 |
| H33 | N37 | 1.014409 |
| H34 | B36 | 1.225741 |
| H35 | B36 | 1.225000 |
| B36 | N37 | 1.496040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41016141 | Eh |
| Nuclear Repulsion | 1317.86596585 | Eh |
| Electronic Energy | -2527.27612726 | Eh |
| One Electron Energy | -4312.52151263 | Eh |
| Two Electron Energy | 1785.24538537 | Eh |
| Potential Energy | -2352.10043569 | Eh |
| Kinetic Energy | 1142.69027427 | Eh |
| Virial Ratio | 2.05838843 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.33370 | -2.14394 | 0.18976 |
| y | 24.48120 | -24.22936 | 0.25184 |
| z | 22.32441 | -23.54366 | -1.21924 |
| μ [Debye] | 3.20104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41016141 | Eh |
| Dispersion correction | -0.0483815 | Eh |
| Final Single Point Energy | -1209.45854292 | Eh |
| Nuclear Repulsion | 1317.86596585 | Eh |
Report data
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