GENERAL INFO
| Title: | /Reaction/Insertion_of_CO2 Species_H |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328075 |
| 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 | C14 | 1.901270 |
| Re1 | O51 | 2.138865 |
| Re1 | C6 | 1.918889 |
| Re1 | N13 | 2.237915 |
| Re1 | N7 | 2.132092 |
| Re1 | C17 | 1.898668 |
| Br2 | C15 | 1.871914 |
| O3 | C6 | 1.155898 |
| O4 | C17 | 1.159272 |
| O5 | C14 | 1.156616 |
| N7 | C12 | 1.325572 |
| N7 | N8 | 1.343888 |
| N8 | C10 | 1.360121 |
| N8 | C16 | 1.397378 |
| C9 | C10 | 1.376764 |
| C9 | C12 | 1.408075 |
| C9 | H20 | 1.087295 |
| C10 | H21 | 1.087393 |
| C11 | C16 | 1.389395 |
| C11 | H22 | 1.089513 |
| C11 | C19 | 1.386909 |
| C12 | H23 | 1.089026 |
| N13 | C16 | 1.347345 |
| N13 | C15 | 1.339234 |
| C15 | C18 | 1.388908 |
| C18 | H24 | 1.091497 |
| C18 | C19 | 1.390755 |
| C19 | H25 | 1.092369 |
| N26 | C33 | 1.450595 |
| N26 | C39 | 1.449173 |
| N26 | C27 | 1.448883 |
| C27 | H28 | 1.098599 |
| C27 | C30 | 1.521809 |
| C27 | H29 | 1.110006 |
| C30 | O47 | 1.422306 |
| C30 | H32 | 1.099434 |
| C30 | H31 | 1.099464 |
| C33 | H35 | 1.114640 |
| C33 | H34 | 1.100538 |
| C33 | C36 | 1.523999 |
| C36 | H37 | 1.101505 |
| C36 | H38 | 1.107519 |
| C36 | O45 | 1.408493 |
| C39 | H40 | 1.101383 |
| C39 | C42 | 1.522160 |
| C39 | H41 | 1.114391 |
| C42 | H44 | 1.101964 |
| C42 | H43 | 1.107617 |
| C42 | O48 | 1.405853 |
| O45 | H46 | 0.966726 |
| O47 | C50 | 1.358505 |
| O48 | H49 | 0.965474 |
| C50 | O51 | 1.287330 |
| C50 | O52 | 1.220328 |
Solvation input
| CPCM Dielectric | -0.05180223Eh |
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 | -20804.02018313 | Eh |
| Nuclear Repulsion | 6708.49191573 | Eh |
| Electronic Energy | -27512.51209886 | Eh |
| One Electron Energy | -41968.40430825 | Eh |
| Two Electron Energy | 14455.89220939 | Eh |
| Potential Energy | -43883.02071663 | Eh |
| Kinetic Energy | 23079.00053350 | Eh |
| Virial Ratio | 1.90142639 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.55043 | -0.95499 | -4.50542 |
| y | -20.36958 | 20.84560 | 0.47602 |
| z | -104.63966 | 105.39722 | 0.75755 |
| μ [Debye] | 11.67549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -20804.02018313 | Eh |
| Final Single Point Energy | -20804.10005646 | |
| CPCM Dielectric | -0.05180223 | Eh |
| Nuclear Repulsion | 6708.49191573 | Eh |
Report data
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