GENERAL INFO
| Title: | /Orca TS2Bbpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194853 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H33N2O3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.282379 |
| Ru1 | N50 | 2.153524 |
| Ru1 | N4 | 2.121725 |
| Ru1 | C14 | 1.828005 |
| Ru1 | H58 | 1.783220 |
| Ru1 | H51 | 1.662828 |
| P2 | C15 | 1.893908 |
| P2 | C28 | 1.888187 |
| P2 | C5 | 1.848556 |
| O3 | C14 | 1.167089 |
| N4 | C13 | 1.347094 |
| N4 | C6 | 1.342158 |
| C5 | C6 | 1.491980 |
| C5 | H61 | 1.097465 |
| C5 | H59 | 1.090909 |
| C6 | C7 | 1.387960 |
| C7 | C9 | 1.384248 |
| C7 | H8 | 1.081348 |
| C9 | C11 | 1.383272 |
| C9 | H10 | 1.081950 |
| C11 | C13 | 1.387682 |
| C11 | H12 | 1.080325 |
| C13 | C41 | 1.462594 |
| C15 | C24 | 1.530474 |
| C15 | C16 | 1.527217 |
| C15 | C20 | 1.525020 |
| C16 | H17 | 1.092398 |
| C16 | H18 | 1.089543 |
| C16 | H19 | 1.088462 |
| C20 | H21 | 1.092824 |
| C20 | H23 | 1.090740 |
| C20 | H22 | 1.088141 |
| C24 | H27 | 1.092002 |
| C24 | H25 | 1.090681 |
| C24 | H26 | 1.089937 |
| C28 | C33 | 1.528347 |
| C28 | C37 | 1.527654 |
| C28 | C29 | 1.525995 |
| C29 | H32 | 1.092238 |
| C29 | H31 | 1.090871 |
| C29 | H30 | 1.088839 |
| C33 | H34 | 1.092547 |
| C33 | H35 | 1.089927 |
| C33 | H36 | 1.085673 |
| C37 | H40 | 1.092602 |
| C37 | H39 | 1.091083 |
| C37 | H38 | 1.089185 |
| C41 | C42 | 1.389535 |
| C41 | N50 | 1.357863 |
| C42 | C44 | 1.381181 |
| C42 | H45 | 1.080692 |
| C43 | C46 | 1.380340 |
| C43 | N50 | 1.338542 |
| C43 | H47 | 1.082095 |
| C44 | C46 | 1.386226 |
| C44 | H48 | 1.081710 |
| C46 | H49 | 1.080875 |
| O52 | C53 | 1.238082 |
| C53 | C54 | 1.512003 |
| C53 | H60 | 1.112921 |
| C54 | O57 | 1.410858 |
| C54 | H55 | 1.102588 |
| C54 | H56 | 1.096338 |
| O57 | H62 | 0.962989 |
Solvation input
| CPCM Dielectric | -0.03211930Eh |
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 | -1629.65707485 | Eh |
| Nuclear Repulsion | 3627.84204607 | Eh |
| Electronic Energy | -5257.49912091 | Eh |
| One Electron Energy | -9482.98442906 | Eh |
| Two Electron Energy | 4225.48530814 | Eh |
| Potential Energy | -3194.16715372 | Eh |
| Kinetic Energy | 1564.51007887 | Eh |
| Virial Ratio | 2.04164051 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.49474 | 41.30815 | 1.81341 |
| y | 24.22225 | -21.78764 | 2.43461 |
| z | 54.14405 | -53.85947 | 0.28457 |
| μ [Debye] | 7.75011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1629.65707485 | Eh |
| Final Single Point Energy | -1629.65707485 | |
| CPCM Dielectric | -0.0321193 | Eh |
| Nuclear Repulsion | 3627.84204607 | Eh |
Report data
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