GENERAL INFO
| Title: | /Orca TS4Bbpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194841 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H33N2O4PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.277904 |
| Ru1 | N50 | 2.146790 |
| Ru1 | N4 | 2.116856 |
| Ru1 | C14 | 1.828936 |
| Ru1 | H54 | 1.790435 |
| Ru1 | H51 | 1.658557 |
| P2 | C15 | 1.892600 |
| P2 | C28 | 1.886673 |
| P2 | C5 | 1.850444 |
| O3 | C14 | 1.165897 |
| N4 | C13 | 1.349104 |
| N4 | C6 | 1.343897 |
| C5 | C6 | 1.493128 |
| C5 | H53 | 1.096803 |
| C5 | H52 | 1.090963 |
| C6 | C7 | 1.387791 |
| C7 | C9 | 1.385302 |
| C7 | H8 | 1.081341 |
| C9 | C11 | 1.383283 |
| C9 | H10 | 1.081893 |
| C11 | C13 | 1.389092 |
| C11 | H12 | 1.080288 |
| C13 | C41 | 1.463070 |
| C15 | C24 | 1.530616 |
| C15 | C16 | 1.527150 |
| C15 | C20 | 1.525043 |
| C16 | H17 | 1.092356 |
| C16 | H18 | 1.089712 |
| C16 | H19 | 1.088309 |
| C20 | H21 | 1.092811 |
| C20 | H23 | 1.090841 |
| C20 | H22 | 1.088325 |
| C24 | H27 | 1.091947 |
| C24 | H25 | 1.090757 |
| C24 | H26 | 1.089975 |
| C28 | C37 | 1.528570 |
| C28 | C33 | 1.528128 |
| C28 | C29 | 1.526335 |
| C29 | H32 | 1.092231 |
| C29 | H31 | 1.090985 |
| C29 | H30 | 1.088825 |
| C33 | H34 | 1.092472 |
| C33 | H35 | 1.089801 |
| C33 | H36 | 1.086188 |
| C37 | H40 | 1.092859 |
| C37 | H39 | 1.091273 |
| C37 | H38 | 1.089205 |
| C41 | C42 | 1.389934 |
| C41 | N50 | 1.357869 |
| C42 | C44 | 1.380757 |
| C42 | H45 | 1.080850 |
| C43 | C46 | 1.380006 |
| C43 | N50 | 1.338763 |
| C43 | H47 | 1.081927 |
| C44 | C46 | 1.386372 |
| C44 | H48 | 1.081645 |
| C46 | H49 | 1.080833 |
| O55 | C56 | 1.235443 |
| C56 | C59 | 1.519229 |
| C56 | O57 | 1.402561 |
| O57 | H58 | 0.967772 |
| C59 | O62 | 1.405427 |
| C59 | H61 | 1.101399 |
| C59 | H60 | 1.089178 |
| O62 | H63 | 0.965623 |
Solvation input
| CPCM Dielectric | -0.03175306Eh |
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 | -1704.93172787 | Eh |
| Nuclear Repulsion | 3861.64452443 | Eh |
| Electronic Energy | -5566.57625230 | Eh |
| One Electron Energy | -10052.99876148 | Eh |
| Two Electron Energy | 4486.42250918 | Eh |
| Potential Energy | -3344.53180381 | Eh |
| Kinetic Energy | 1639.60007594 | Eh |
| Virial Ratio | 2.03984609 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.50996 | -27.84428 | 0.66568 |
| y | -57.87697 | 58.60599 | 0.72902 |
| z | 26.15485 | -22.05821 | 4.09664 |
| μ [Debye] | 10.71092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1704.93172787 | Eh |
| Final Single Point Energy | -1704.93172787 | |
| CPCM Dielectric | -0.03175306 | Eh |
| Nuclear Repulsion | 3861.64452443 | Eh |
Report data
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