GENERAL INFO
| Title: | /Reaction/Insertion_of_CO2 Intermediate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328077 |
| 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 | 1.902774 |
| Re1 | C17 | 1.893835 |
| Re1 | C6 | 1.921706 |
| Re1 | N13 | 2.236686 |
| Re1 | O47 | 2.211301 |
| Re1 | N7 | 2.125285 |
| Br2 | C15 | 1.868820 |
| O3 | C6 | 1.155829 |
| O4 | C17 | 1.156825 |
| O5 | C14 | 1.155584 |
| N7 | C12 | 1.324701 |
| N7 | N8 | 1.340269 |
| N8 | C16 | 1.394564 |
| N8 | C10 | 1.359720 |
| C9 | H20 | 1.087204 |
| C9 | C12 | 1.408392 |
| C9 | C10 | 1.376357 |
| C10 | H21 | 1.087103 |
| C11 | C16 | 1.388997 |
| C11 | H22 | 1.089059 |
| C11 | C19 | 1.386595 |
| C12 | H23 | 1.088966 |
| N13 | C15 | 1.340620 |
| N13 | C16 | 1.349657 |
| C15 | C18 | 1.390046 |
| C18 | H24 | 1.089949 |
| C18 | C19 | 1.389493 |
| C19 | H25 | 1.092242 |
| N26 | C33 | 1.447888 |
| N26 | C39 | 1.448087 |
| N26 | C27 | 1.449097 |
| C27 | C30 | 1.518246 |
| C27 | H29 | 1.108774 |
| C27 | H28 | 1.099726 |
| C30 | H31 | 1.097688 |
| C30 | H32 | 1.098501 |
| C30 | O47 | 1.429488 |
| C33 | C36 | 1.523397 |
| C33 | H34 | 1.101144 |
| C33 | H35 | 1.114135 |
| C36 | H37 | 1.102242 |
| C36 | H38 | 1.107856 |
| C36 | O45 | 1.405691 |
| C39 | H41 | 1.114099 |
| C39 | H40 | 1.100523 |
| C39 | C42 | 1.521993 |
| C42 | H44 | 1.102148 |
| C42 | O48 | 1.406340 |
| C42 | H43 | 1.107885 |
| O45 | H46 | 0.965472 |
| O47 | C50 | 1.509258 |
| O48 | H49 | 0.965379 |
| C50 | O52 | 1.220133 |
| C50 | O51 | 1.220068 |
Solvation input
| CPCM Dielectric | -0.05737616Eh |
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 | -20804.02052571 | Eh |
| Nuclear Repulsion | 6696.22534218 | Eh |
| Electronic Energy | -27500.24586789 | Eh |
| One Electron Energy | -41942.50692290 | Eh |
| Two Electron Energy | 14442.26105502 | Eh |
| Potential Energy | -43882.73691675 | Eh |
| Kinetic Energy | 23078.71639103 | Eh |
| Virial Ratio | 1.90143751 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.06251 | 1.29076 | -3.77174 |
| y | -11.38688 | 11.33043 | -0.05645 |
| z | -79.90770 | 84.20098 | 4.29328 |
| μ [Debye] | 14.52643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -20804.02052571 | Eh |
| Final Single Point Energy | -20804.09911311 | |
| CPCM Dielectric | -0.05737616 | Eh |
| Nuclear Repulsion | 6696.22534218 | Eh |
Report data
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