GENERAL INFO
| Title: | /Orca TS5Bbpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194831 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H35N2O3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.251748 |
| Ru1 | C14 | 1.798739 |
| Ru1 | H51 | 1.610735 |
| P2 | C28 | 1.891399 |
| P2 | C15 | 1.891218 |
| P2 | C5 | 1.835759 |
| O3 | C14 | 1.165689 |
| N4 | C6 | 1.348447 |
| N4 | C13 | 1.347769 |
| C5 | C6 | 1.489744 |
| C5 | H54 | 1.093945 |
| C5 | H52 | 1.090483 |
| C6 | C7 | 1.388632 |
| C7 | C9 | 1.380467 |
| C7 | H8 | 1.081578 |
| C9 | C11 | 1.381663 |
| C9 | H10 | 1.082253 |
| C11 | C13 | 1.388752 |
| C11 | H12 | 1.081452 |
| C13 | C41 | 1.478683 |
| C15 | C24 | 1.530362 |
| C15 | C16 | 1.527034 |
| C15 | C20 | 1.525681 |
| C16 | H17 | 1.092168 |
| C16 | H18 | 1.089054 |
| C16 | H19 | 1.088731 |
| C20 | H21 | 1.092592 |
| C20 | H23 | 1.090464 |
| C20 | H22 | 1.088040 |
| C24 | H27 | 1.091932 |
| C24 | H26 | 1.090463 |
| C24 | H25 | 1.090001 |
| C28 | C33 | 1.528830 |
| C28 | C37 | 1.528794 |
| C28 | C29 | 1.526423 |
| C29 | H32 | 1.092255 |
| C29 | H31 | 1.089790 |
| C29 | H30 | 1.088503 |
| C33 | H34 | 1.092345 |
| C33 | H35 | 1.089664 |
| C33 | H36 | 1.086031 |
| C37 | H40 | 1.092271 |
| C37 | H39 | 1.091200 |
| C37 | H38 | 1.088796 |
| C41 | C42 | 1.390531 |
| C41 | N50 | 1.336278 |
| C42 | C44 | 1.382863 |
| C42 | H45 | 1.082445 |
| C43 | C46 | 1.385653 |
| C43 | N50 | 1.328732 |
| C43 | H47 | 1.086297 |
| C44 | C46 | 1.385171 |
| C44 | H48 | 1.082763 |
| C46 | H49 | 1.082021 |
| O53 | C55 | 1.397070 |
| O53 | H64 | 1.282017 |
| C55 | C58 | 1.511163 |
| C55 | H56 | 1.102659 |
| C55 | H57 | 1.100163 |
| C58 | O61 | 1.419340 |
| C58 | H59 | 1.098744 |
| C58 | H60 | 1.097654 |
| O61 | H62 | 0.961738 |
Solvation input
| CPCM Dielectric | -0.03357446Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1630.80836449 | Eh |
| Nuclear Repulsion | 3552.82985910 | Eh |
| Electronic Energy | -5183.63822359 | Eh |
| One Electron Energy | -9334.42227534 | Eh |
| Two Electron Energy | 4150.78405175 | Eh |
| Potential Energy | -3196.60730964 | Eh |
| Kinetic Energy | 1565.79894515 | Eh |
| Virial Ratio | 2.04151837 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.91797 | 20.40237 | -1.51560 |
| y | 22.85378 | -20.02544 | 2.82833 |
| z | 28.09520 | -25.97286 | 2.12234 |
| μ [Debye] | 9.77877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.80836449 | Eh |
| Final Single Point Energy | -1630.80836449 | |
| CPCM Dielectric | -0.03357446 | Eh |
| Nuclear Repulsion | 3552.8298591 | Eh |
Report data
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