GENERAL INFO
| Title: | /Reduction 1e-_reduction |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328080 |
| Program: | Orca 5.0 - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C14H13BrN4O4Re |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | O28 | 2.188015 |
| Re1 | N13 | 2.176290 |
| Re1 | N7 | 2.133473 |
| Re1 | C6 | 1.918402 |
| Re1 | C14 | 1.908103 |
| Re1 | C17 | 1.886035 |
| Br2 | C15 | 1.892263 |
| O3 | C6 | 1.158674 |
| O4 | C17 | 1.161158 |
| O5 | C14 | 1.160655 |
| N7 | N8 | 1.347948 |
| N7 | C12 | 1.342072 |
| N8 | C16 | 1.390464 |
| N8 | C10 | 1.359584 |
| C9 | C12 | 1.397475 |
| C9 | C10 | 1.388369 |
| C9 | H20 | 1.087521 |
| C10 | H21 | 1.087011 |
| C11 | C19 | 1.389438 |
| C11 | C16 | 1.387425 |
| C11 | H22 | 1.092073 |
| C12 | H23 | 1.088404 |
| N13 | C16 | 1.396654 |
| N13 | C15 | 1.365630 |
| C15 | C18 | 1.368665 |
| C18 | C19 | 1.425383 |
| C18 | H24 | 1.090616 |
| C19 | H25 | 1.090676 |
| N26 | C30 | 1.447622 |
| N26 | C34 | 1.447466 |
| N26 | C27 | 1.322088 |
| C27 | O28 | 1.247794 |
| C27 | H29 | 1.102717 |
| C30 | H32 | 1.101136 |
| C30 | H31 | 1.101004 |
| C30 | H33 | 1.097629 |
| C34 | H37 | 1.101129 |
| C34 | H35 | 1.101014 |
| C34 | H36 | 1.095501 |
Solvation input
| CPCM Dielectric | -0.03127414Eh |
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 | -20346.82089492 | Eh |
| Nuclear Repulsion | 4767.99681380 | Eh |
| Electronic Energy | -25114.81770872 | Eh |
| One Electron Energy | -37471.08175150 | Eh |
| Two Electron Energy | 12356.26404278 | Eh |
| Potential Energy | -42974.82078994 | Eh |
| Kinetic Energy | 22627.99989503 | Eh |
| Virial Ratio | 1.89918778 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.00047 | 7.62016 | -0.38031 |
| y | 45.15842 | -41.46657 | 3.69185 |
| z | -41.59735 | 36.85915 | -4.73820 |
| μ [Debye] | 15.29837 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -20346.82089492 | Eh |
| Final Single Point Energy | -20346.87835977 | |
| CPCM Dielectric | -0.03127414 | Eh |
| Nuclear Repulsion | 4767.9968138 | Eh |
| <S^2> | 0.771 | (expected value: 0.75) |
Report data
This HTML file
