GENERAL INFO
| Title: | /Reaction/Insertion_of_CO2 Reactant_G |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328079 |
| Program: | Orca 5.0 - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C18H20BrN4O8Re |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | N13 | 2.257912 |
| Re1 | N7 | 2.142231 |
| Re1 | O47 | 2.070373 |
| Re1 | C17 | 1.914854 |
| Re1 | C6 | 1.912374 |
| Re1 | C14 | 1.893302 |
| Br2 | C15 | 1.871137 |
| O3 | C6 | 1.159148 |
| O4 | C17 | 1.162015 |
| O5 | C14 | 1.160447 |
| N7 | N8 | 1.343258 |
| N7 | C12 | 1.324709 |
| N8 | C16 | 1.397995 |
| N8 | C10 | 1.361245 |
| C9 | C12 | 1.408822 |
| C9 | C10 | 1.376528 |
| C9 | H20 | 1.087325 |
| C10 | H21 | 1.087389 |
| C11 | C16 | 1.390132 |
| C11 | C19 | 1.387198 |
| C11 | H22 | 1.089161 |
| C12 | H23 | 1.088957 |
| N13 | C16 | 1.345426 |
| N13 | C15 | 1.337571 |
| C15 | C18 | 1.389435 |
| C18 | C19 | 1.390942 |
| C18 | H24 | 1.090101 |
| C19 | H25 | 1.092326 |
| N26 | C27 | 1.451205 |
| N26 | C39 | 1.449421 |
| N26 | C33 | 1.448955 |
| C27 | C30 | 1.525788 |
| C27 | H29 | 1.110441 |
| C27 | H28 | 1.101094 |
| C30 | O47 | 1.383217 |
| C30 | H32 | 1.113164 |
| C30 | H31 | 1.111551 |
| C33 | C36 | 1.522789 |
| C33 | H35 | 1.114800 |
| C33 | H34 | 1.101252 |
| C36 | O45 | 1.405998 |
| C36 | H38 | 1.107761 |
| C36 | H37 | 1.102101 |
| C39 | C42 | 1.521538 |
| C39 | H41 | 1.114527 |
| C39 | H40 | 1.101025 |
| C42 | O48 | 1.406301 |
| C42 | H43 | 1.107972 |
| C42 | H44 | 1.102156 |
| O45 | H46 | 0.965566 |
| O48 | H49 | 0.965462 |
| C50 | O51 | 1.161013 |
| C50 | O52 | 1.159312 |
Solvation input
| CPCM Dielectric | -0.05196458Eh |
Parameters: |
|
| Epsilon | 38.3000 |
| Refrac | 1.4300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Re | 2.4000 |
| Br | 2.2200 |
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -20804.00737528 | Eh |
| Nuclear Repulsion | 6695.32577364 | Eh |
| Electronic Energy | -27499.33314892 | Eh |
| One Electron Energy | -41942.10535204 | Eh |
| Two Electron Energy | 14442.77220312 | Eh |
| Potential Energy | -43882.97889155 | Eh |
| Kinetic Energy | 23078.97151627 | Eh |
| Virial Ratio | 1.90142697 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.41629 | 21.91736 | -6.49893 |
| y | -15.20846 | 15.32404 | 0.11557 |
| z | -94.14590 | 94.74629 | 0.60039 |
| μ [Debye] | 16.59191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -20804.00737528 | Eh |
| Final Single Point Energy | -20804.08673702 | |
| CPCM Dielectric | -0.05196458 | Eh |
| Nuclear Repulsion | 6695.32577364 | Eh |
Report data
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