GENERAL INFO
| Title: | /Acid_base_properties Re(L1)(CO)3(HOCH2CH2NR2)_+_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328072 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C17H21BrN4O6Re |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | C6 | 1.923322 |
| Re1 | C17 | 1.896289 |
| Re1 | C14 | 1.906648 |
| Re1 | O47 | 2.211572 |
| Re1 | N13 | 2.229977 |
| Re1 | N7 | 2.128230 |
| Br2 | C15 | 1.867066 |
| O3 | C6 | 1.154057 |
| O4 | C17 | 1.154968 |
| O5 | C14 | 1.153998 |
| N7 | N8 | 1.346545 |
| N7 | C12 | 1.327785 |
| N8 | C10 | 1.359514 |
| N8 | C16 | 1.397033 |
| C9 | H20 | 1.087303 |
| C9 | C12 | 1.406664 |
| C9 | C10 | 1.376990 |
| C10 | H21 | 1.087619 |
| C11 | H22 | 1.089515 |
| C11 | C16 | 1.389146 |
| C11 | C19 | 1.387190 |
| C12 | H23 | 1.089075 |
| N13 | C16 | 1.349991 |
| N13 | C15 | 1.343614 |
| C15 | C18 | 1.388481 |
| C18 | C19 | 1.390700 |
| C18 | H24 | 1.090109 |
| C19 | H25 | 1.092281 |
| N26 | C39 | 1.452086 |
| N26 | C27 | 1.446350 |
| N26 | C33 | 1.451278 |
| C27 | H29 | 1.108817 |
| C27 | C30 | 1.513538 |
| C27 | H28 | 1.100812 |
| C30 | H31 | 1.099351 |
| C30 | H32 | 1.102159 |
| C30 | O47 | 1.437130 |
| C33 | H34 | 1.100621 |
| C33 | H35 | 1.113740 |
| C33 | C36 | 1.522254 |
| C36 | H38 | 1.107948 |
| C36 | O45 | 1.405056 |
| C36 | H37 | 1.101973 |
| C39 | H41 | 1.112899 |
| C39 | H40 | 1.101058 |
| C39 | C42 | 1.521822 |
| C42 | H44 | 1.102074 |
| C42 | H43 | 1.107650 |
| C42 | O48 | 1.405244 |
| O45 | H46 | 0.965516 |
| O47 | H50 | 0.968601 |
| O48 | H49 | 0.965493 |
Solvation input
| CPCM Dielectric | -0.11045028Eh |
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 | -20616.01650465 | Eh |
| Nuclear Repulsion | 5951.94722464 | Eh |
| Electronic Energy | -26567.96372929 | Eh |
| One Electron Energy | -40157.99002475 | Eh |
| Two Electron Energy | 13590.02629545 | Eh |
| Potential Energy | -43509.23566490 | Eh |
| Kinetic Energy | 22893.21916025 | Eh |
| Virial Ratio | 1.90052938 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.68321 | 19.97890 | -5.70431 |
| y | -17.31349 | 20.22151 | 2.90802 |
| z | -91.08028 | 90.17240 | -0.90788 |
| μ [Debye] | 16.43740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -20616.01650465 | Eh |
| Final Single Point Energy | -20616.08801626 | |
| CPCM Dielectric | -0.11045028 | Eh |
| Nuclear Repulsion | 5951.94722464 | Eh |
Report data
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