GENERAL INFO
| Title: | F_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319547 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Novotny, Jan |
| Formula: | C6H13Cl2FN3Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.337075 |
| Ru1 | Cl3 | 2.337020 |
| Ru1 | N5 | 2.122200 |
| Ru1 | N19 | 2.089155 |
| Ru1 | N20 | 2.089053 |
| Ru1 | F4 | 1.913370 |
| N5 | C6 | 1.341589 |
| N5 | C10 | 1.338735 |
| C6 | C7 | 1.378104 |
| C6 | H11 | 1.081198 |
| C7 | C8 | 1.391133 |
| C7 | H12 | 1.083246 |
| C8 | C13 | 1.493327 |
| C8 | C9 | 1.388030 |
| C9 | C10 | 1.381066 |
| C9 | H14 | 1.083008 |
| C10 | H15 | 1.081307 |
| C13 | H18 | 1.092436 |
| C13 | H17 | 1.092006 |
| C13 | H16 | 1.089266 |
| N19 | H24 | 1.017322 |
| N19 | H26 | 1.013718 |
| N19 | H25 | 1.013069 |
| N20 | H22 | 1.017320 |
| N20 | H23 | 1.013710 |
| N20 | H21 | 1.013110 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1515.42362525 | Eh |
| Nuclear Repulsion | 1257.06931001 | Eh |
| Electronic Energy | -2772.49293526 | Eh |
| One Electron Energy | -4623.58336060 | Eh |
| Two Electron Energy | 1851.09042534 | Eh |
| Potential Energy | -2966.52677355 | Eh |
| Kinetic Energy | 1451.10314829 | Eh |
| Virial Ratio | 2.04432523 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.78379 | -1.73639 | 0.04739 |
| y | -8.25235 | 7.97365 | -0.27870 |
| z | -90.45591 | 87.50832 | -2.94759 |
| μ [Debye] | 7.52656 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1515.42362525 | Eh |
| Nuclear Repulsion | 1257.06931001 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
Report data
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