GENERAL INFO
| Title: | /Orca TS4Cbpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194837 |
| 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 | 2.299031 |
| Ru1 | N50 | 2.173138 |
| Ru1 | N4 | 2.124493 |
| Ru1 | C14 | 1.828621 |
| Ru1 | H51 | 1.565649 |
| P2 | C15 | 1.895792 |
| P2 | C28 | 1.883528 |
| P2 | C5 | 1.807349 |
| O3 | C14 | 1.165738 |
| N4 | C6 | 1.352380 |
| N4 | C13 | 1.344056 |
| C5 | C6 | 1.453319 |
| C5 | H61 | 1.378141 |
| C5 | H59 | 1.090286 |
| C6 | C7 | 1.402085 |
| C7 | C9 | 1.378813 |
| C7 | H8 | 1.081720 |
| C9 | C11 | 1.389920 |
| C9 | H10 | 1.082657 |
| C11 | C13 | 1.384938 |
| C11 | H12 | 1.079794 |
| C13 | C41 | 1.466677 |
| C15 | C24 | 1.529253 |
| C15 | C16 | 1.527393 |
| C15 | C20 | 1.524913 |
| C16 | H17 | 1.092681 |
| C16 | H18 | 1.089877 |
| C16 | H19 | 1.087845 |
| C20 | H21 | 1.092867 |
| C20 | H23 | 1.090954 |
| C20 | H22 | 1.088420 |
| C24 | H27 | 1.092172 |
| C24 | H26 | 1.090593 |
| C24 | H25 | 1.090017 |
| C28 | C37 | 1.528016 |
| C28 | C33 | 1.527486 |
| C28 | C29 | 1.524866 |
| C29 | H32 | 1.092293 |
| C29 | H31 | 1.090624 |
| C29 | H30 | 1.088490 |
| C33 | H34 | 1.092738 |
| C33 | H35 | 1.090017 |
| C33 | H36 | 1.086491 |
| C37 | H40 | 1.092392 |
| C37 | H38 | 1.091865 |
| C37 | H39 | 1.089035 |
| C41 | C42 | 1.388873 |
| C41 | N50 | 1.358921 |
| C42 | C44 | 1.381841 |
| C42 | H45 | 1.080553 |
| C43 | C46 | 1.380748 |
| C43 | N50 | 1.337810 |
| C43 | H47 | 1.082114 |
| C44 | C46 | 1.385079 |
| C44 | H48 | 1.081745 |
| C46 | H49 | 1.080715 |
| O52 | C53 | 1.351245 |
| O52 | H61 | 1.271558 |
| C53 | C54 | 1.530857 |
| C53 | O60 | 1.426005 |
| C53 | H58 | 1.130274 |
| C54 | O57 | 1.406681 |
| C54 | H55 | 1.099494 |
| C54 | H56 | 1.093304 |
| O57 | H63 | 0.973549 |
| O60 | H62 | 0.963600 |
Solvation input
| CPCM Dielectric | -0.02648354Eh |
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 | -1704.91440307 | Eh |
| Nuclear Repulsion | 3844.06498315 | Eh |
| Electronic Energy | -5548.97938621 | Eh |
| One Electron Energy | -10017.64345489 | Eh |
| Two Electron Energy | 4468.66406868 | Eh |
| Potential Energy | -3344.64671797 | Eh |
| Kinetic Energy | 1639.73231490 | Eh |
| Virial Ratio | 2.03975166 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.46404 | 31.30129 | 0.83724 |
| y | -67.59843 | 69.91517 | 2.31674 |
| z | 35.92604 | -33.52052 | 2.40552 |
| μ [Debye] | 8.75162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1704.91440307 | Eh |
| Final Single Point Energy | -1704.91440307 | |
| CPCM Dielectric | -0.02648354 | Eh |
| Nuclear Repulsion | 3844.06498315 | Eh |
Report data
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