GENERAL INFO
| Title: | TS4BEt2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195067 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O4PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.251849 |
| Ru1 | N6 | 2.134920 |
| Ru1 | H57 | 1.847287 |
| Ru1 | C51 | 1.823301 |
| Ru1 | H53 | 1.634543 |
| P2 | C18 | 1.897396 |
| P2 | C31 | 1.890314 |
| P2 | C7 | 1.846953 |
| N3 | C65 | 1.489173 |
| N3 | C44 | 1.488399 |
| N3 | C15 | 1.481576 |
| O4 | C51 | 1.168739 |
| C5 | C12 | 1.385377 |
| C5 | C10 | 1.384391 |
| C5 | H52 | 1.082356 |
| N6 | C9 | 1.346617 |
| N6 | C14 | 1.341359 |
| C7 | C9 | 1.493012 |
| C7 | H54 | 1.095891 |
| C7 | H8 | 1.091142 |
| C9 | C10 | 1.387390 |
| C10 | H11 | 1.081444 |
| C12 | C14 | 1.385585 |
| C12 | H13 | 1.081637 |
| C14 | C15 | 1.497947 |
| C15 | H17 | 1.094208 |
| C15 | H16 | 1.091719 |
| C18 | C23 | 1.530760 |
| C18 | C19 | 1.526986 |
| C18 | C27 | 1.526085 |
| C19 | H20 | 1.092523 |
| C19 | H22 | 1.089378 |
| C19 | H21 | 1.088531 |
| C23 | H25 | 1.092103 |
| C23 | H24 | 1.090676 |
| C23 | H26 | 1.090036 |
| C27 | H29 | 1.092807 |
| C27 | H30 | 1.090584 |
| C27 | H28 | 1.087996 |
| C31 | C36 | 1.527934 |
| C31 | C32 | 1.527283 |
| C31 | C40 | 1.526456 |
| C32 | H34 | 1.093037 |
| C32 | H35 | 1.090635 |
| C32 | H33 | 1.089619 |
| C36 | H38 | 1.092677 |
| C36 | H37 | 1.089916 |
| C36 | H39 | 1.086056 |
| C40 | H42 | 1.092448 |
| C40 | H43 | 1.090537 |
| C40 | H41 | 1.088508 |
| C44 | C45 | 1.512775 |
| C44 | H50 | 1.090050 |
| C44 | H49 | 1.089552 |
| C45 | H48 | 1.090489 |
| C45 | H46 | 1.090038 |
| C45 | H47 | 1.089416 |
| O55 | C56 | 1.234746 |
| C56 | C58 | 1.519083 |
| C56 | O63 | 1.405484 |
| C58 | O61 | 1.406525 |
| C58 | H60 | 1.101219 |
| C58 | H59 | 1.087392 |
| O61 | H62 | 0.965265 |
| O63 | H64 | 0.968298 |
| C65 | C68 | 1.505019 |
| C65 | H67 | 1.097343 |
| C65 | H66 | 1.090772 |
| C68 | H71 | 1.089686 |
| C68 | H69 | 1.089439 |
| C68 | H70 | 1.089011 |
Solvation input
| CPCM Dielectric | -0.02302507Eh |
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 | -1709.68674492 | Eh |
| Nuclear Repulsion | 4073.59185711 | Eh |
| Electronic Energy | -5783.27860203 | Eh |
| One Electron Energy | -10481.83884865 | Eh |
| Two Electron Energy | 4698.56024662 | Eh |
| Potential Energy | -3353.95913296 | Eh |
| Kinetic Energy | 1644.27238805 | Eh |
| Virial Ratio | 2.03978316 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.03208 | 18.51425 | -0.51784 |
| y | 37.11079 | -37.15980 | -0.04901 |
| z | 15.49748 | -11.72065 | 3.77683 |
| μ [Debye] | 9.69055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1709.68674492 | Eh |
| CPCM Dielectric | -0.02302507 | Eh |
| Nuclear Repulsion | 4073.59185711 | Eh |
Report data
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