GENERAL INFO
| Title: | /Orca TS5Abpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194833 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H35N2O3PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.279487 |
| Ru1 | N50 | 2.155258 |
| Ru1 | N4 | 2.132405 |
| Ru1 | C14 | 1.834748 |
| Ru1 | H51 | 1.571446 |
| P2 | C15 | 1.885874 |
| P2 | C28 | 1.885197 |
| P2 | C5 | 1.854913 |
| O3 | C14 | 1.161951 |
| N4 | C13 | 1.349345 |
| N4 | C6 | 1.343907 |
| C5 | C6 | 1.493567 |
| C5 | H54 | 1.094954 |
| C5 | H52 | 1.091302 |
| C6 | C7 | 1.387267 |
| C7 | C9 | 1.384978 |
| C7 | H8 | 1.081394 |
| C9 | C11 | 1.383109 |
| C9 | H10 | 1.081790 |
| C11 | C13 | 1.388388 |
| C11 | H12 | 1.080244 |
| C13 | C41 | 1.464592 |
| C15 | C24 | 1.530122 |
| C15 | C16 | 1.527401 |
| C15 | C20 | 1.524575 |
| C16 | H17 | 1.092201 |
| C16 | H18 | 1.089334 |
| C16 | H19 | 1.088763 |
| C20 | H21 | 1.092490 |
| C20 | H23 | 1.090595 |
| C20 | H22 | 1.088392 |
| C24 | H27 | 1.091868 |
| C24 | H25 | 1.090547 |
| C24 | H26 | 1.090124 |
| C28 | C37 | 1.529064 |
| C28 | C33 | 1.527140 |
| C28 | C29 | 1.525902 |
| C29 | H32 | 1.092054 |
| C29 | H31 | 1.090537 |
| C29 | H30 | 1.089126 |
| C33 | H34 | 1.092567 |
| C33 | H35 | 1.090027 |
| C33 | H36 | 1.086277 |
| C37 | H40 | 1.092575 |
| C37 | H39 | 1.090988 |
| C37 | H38 | 1.090493 |
| C41 | C42 | 1.389037 |
| C41 | N50 | 1.358017 |
| C42 | C44 | 1.381935 |
| C42 | H45 | 1.080566 |
| C43 | C46 | 1.380880 |
| C43 | N50 | 1.338286 |
| C43 | H47 | 1.081264 |
| C44 | C46 | 1.384976 |
| C44 | H48 | 1.081667 |
| C46 | H49 | 1.080784 |
| O53 | C57 | 1.354547 |
| C57 | C60 | 1.522411 |
| C57 | H59 | 1.127314 |
| C57 | H58 | 1.113696 |
| C60 | O63 | 1.424741 |
| C60 | H62 | 1.099653 |
| C60 | H61 | 1.092414 |
| O63 | H64 | 0.964602 |
Solvation input
| CPCM Dielectric | -0.04277304Eh |
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 | -1630.81783130 | Eh |
| Nuclear Repulsion | 3571.79755910 | Eh |
| Electronic Energy | -5202.61539040 | Eh |
| One Electron Energy | -9371.05026547 | Eh |
| Two Electron Energy | 4168.43487506 | Eh |
| Potential Energy | -3196.61897759 | Eh |
| Kinetic Energy | 1565.80114629 | Eh |
| Virial Ratio | 2.04152295 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.78025 | 26.70070 | -0.07955 |
| y | -3.82728 | 10.24917 | 6.42189 |
| z | 41.96724 | -39.16683 | 2.80041 |
| μ [Debye] | 17.80879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.8178313 | Eh |
| CPCM Dielectric | -0.04277304 | Eh |
| Nuclear Repulsion | 3571.7975591 | Eh |
Report data
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