GENERAL INFO
| Title: | /Orca TS2D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194851 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.268314 |
| Ru1 | P2 | 2.266142 |
| Ru1 | N6 | 2.127728 |
| Ru1 | C58 | 1.832093 |
| Ru1 | H60 | 1.567278 |
| P2 | C18 | 1.891098 |
| P2 | C31 | 1.882687 |
| P2 | C7 | 1.851702 |
| N3 | C45 | 1.512169 |
| N3 | C15 | 1.481266 |
| N3 | H44 | 1.018378 |
| O4 | C58 | 1.165845 |
| C5 | C10 | 1.394661 |
| C5 | C12 | 1.375668 |
| C5 | H59 | 1.083167 |
| N6 | C14 | 1.358337 |
| N6 | C9 | 1.344760 |
| C7 | C9 | 1.494981 |
| C7 | H61 | 1.094402 |
| C7 | H8 | 1.091432 |
| C9 | C10 | 1.382564 |
| C10 | H11 | 1.080838 |
| C12 | C14 | 1.403506 |
| C12 | H13 | 1.081932 |
| C14 | C15 | 1.440873 |
| C15 | H17 | 1.338273 |
| C15 | H16 | 1.090061 |
| H17 | O62 | 1.282367 |
| C18 | C23 | 1.531766 |
| C18 | C19 | 1.527964 |
| C18 | C27 | 1.523289 |
| C19 | H21 | 1.092619 |
| C19 | H20 | 1.091025 |
| C19 | H22 | 1.088240 |
| C23 | H25 | 1.091966 |
| C23 | H26 | 1.090781 |
| C23 | H24 | 1.090279 |
| C27 | H29 | 1.092886 |
| C27 | H30 | 1.090694 |
| C27 | H28 | 1.088683 |
| C31 | C32 | 1.528980 |
| C31 | C36 | 1.528544 |
| C31 | C40 | 1.526180 |
| C32 | H34 | 1.092229 |
| C32 | H35 | 1.090914 |
| C32 | H33 | 1.088499 |
| C36 | H37 | 1.092279 |
| C36 | H39 | 1.089653 |
| C36 | H38 | 1.086289 |
| C40 | H42 | 1.092061 |
| C40 | H43 | 1.090585 |
| C40 | H41 | 1.088841 |
| C45 | C46 | 1.525347 |
| C45 | C50 | 1.520109 |
| C45 | C54 | 1.516730 |
| C46 | H47 | 1.091429 |
| C46 | H48 | 1.089800 |
| C46 | H49 | 1.089112 |
| C50 | H53 | 1.092066 |
| C50 | H52 | 1.090069 |
| C50 | H51 | 1.089098 |
| C54 | H57 | 1.090551 |
| C54 | H55 | 1.090313 |
| C54 | H56 | 1.089822 |
| O62 | C63 | 1.355719 |
| C63 | C66 | 1.513443 |
| C63 | H64 | 1.132905 |
| C63 | H65 | 1.113464 |
| C66 | O69 | 1.420540 |
| C66 | H68 | 1.099268 |
| C66 | H67 | 1.098908 |
| O69 | H70 | 0.961987 |
Solvation input
| CPCM Dielectric | -0.02979626Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1634.42634632 | Eh |
| Nuclear Repulsion | 3788.18223632 | Eh |
| Electronic Energy | -5422.60858264 | Eh |
| One Electron Energy | -9807.40325299 | Eh |
| Two Electron Energy | 4384.79467035 | Eh |
| Potential Energy | -3203.73458299 | Eh |
| Kinetic Energy | 1569.30823666 | Eh |
| Virial Ratio | 2.04149479 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.23259 | 0.29441 | -2.93817 |
| y | 29.83915 | -26.70126 | 3.13790 |
| z | 38.97440 | -39.29673 | -0.32233 |
| μ [Debye] | 10.95723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1634.42634632 | Eh |
| Final Single Point Energy | -1634.42634632 | |
| CPCM Dielectric | -0.02979626 | Eh |
| Nuclear Repulsion | 3788.18223632 | Eh |
Report data
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