GENERAL INFO
| Title: | /Orca 6EXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194887 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H49N2O11PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.278805 |
| Ru1 | O53 | 2.244006 |
| Ru1 | N50 | 2.166655 |
| Ru1 | N4 | 2.134252 |
| Ru1 | C14 | 1.822250 |
| Ru1 | H51 | 1.607543 |
| P2 | C15 | 1.891874 |
| P2 | C28 | 1.886783 |
| P2 | C5 | 1.849806 |
| O3 | C14 | 1.166751 |
| N4 | C13 | 1.347191 |
| N4 | C6 | 1.341885 |
| C5 | C6 | 1.492894 |
| C5 | H54 | 1.095641 |
| C5 | H52 | 1.091194 |
| C6 | C7 | 1.388155 |
| C7 | C9 | 1.383724 |
| C7 | H8 | 1.081222 |
| C9 | C11 | 1.382979 |
| C9 | H10 | 1.081996 |
| C11 | C13 | 1.388061 |
| C11 | H12 | 1.080270 |
| C13 | C41 | 1.465565 |
| C15 | C24 | 1.530463 |
| C15 | C16 | 1.527263 |
| C15 | C20 | 1.525590 |
| C16 | H17 | 1.092345 |
| C16 | H18 | 1.089112 |
| C16 | H19 | 1.088582 |
| C20 | H21 | 1.092605 |
| C20 | H23 | 1.090677 |
| C20 | H22 | 1.088188 |
| C24 | H27 | 1.091927 |
| C24 | H25 | 1.090565 |
| C24 | H26 | 1.089435 |
| C28 | C33 | 1.527276 |
| C28 | C37 | 1.527113 |
| C28 | C29 | 1.526227 |
| C29 | H32 | 1.092284 |
| C29 | H31 | 1.090875 |
| C29 | H30 | 1.088729 |
| C33 | H34 | 1.092663 |
| C33 | H35 | 1.089719 |
| C33 | H36 | 1.085976 |
| C37 | H40 | 1.092675 |
| C37 | H39 | 1.090689 |
| C37 | H38 | 1.088495 |
| C41 | C42 | 1.389979 |
| C41 | N50 | 1.355630 |
| C42 | C44 | 1.380764 |
| C42 | H45 | 1.080472 |
| C43 | C46 | 1.380168 |
| C43 | N50 | 1.337056 |
| C43 | H47 | 1.082219 |
| C44 | C46 | 1.385253 |
| C44 | H48 | 1.081665 |
| C46 | H49 | 1.080753 |
| O53 | C75 | 1.381740 |
| O55 | H57 | 0.977586 |
| O55 | H56 | 0.977073 |
| O58 | H74 | 0.983330 |
| O58 | H86 | 0.962463 |
| O59 | H61 | 0.972284 |
| O59 | H60 | 0.970812 |
| O62 | H64 | 0.976215 |
| O62 | H63 | 0.975644 |
| O65 | H67 | 0.982023 |
| O65 | H66 | 0.977074 |
| O68 | H69 | 0.996824 |
| O68 | H70 | 0.962170 |
| O71 | H73 | 0.979201 |
| O71 | H72 | 0.962587 |
| C75 | C78 | 1.512976 |
| C75 | H76 | 1.108296 |
| C75 | H77 | 1.105656 |
| C78 | O81 | 1.413323 |
| C78 | H79 | 1.102078 |
| C78 | H80 | 1.094367 |
| O81 | H82 | 0.973620 |
| O83 | H85 | 1.020983 |
| O83 | H84 | 0.970729 |
Solvation input
| CPCM Dielectric | -0.03273237Eh |
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 | -2241.34824125 | Eh |
| Nuclear Repulsion | 5744.70578871 | Eh |
| Electronic Energy | -7986.05402996 | Eh |
| One Electron Energy | -14554.37370740 | Eh |
| Two Electron Energy | 6568.31967744 | Eh |
| Potential Energy | -4415.92355597 | Eh |
| Kinetic Energy | 2174.57531472 | Eh |
| Virial Ratio | 2.03070619 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.06174 | -5.61981 | -1.55807 |
| y | 5.30878 | -5.55216 | -0.24338 |
| z | 142.90942 | -142.27073 | 0.63869 |
| μ [Debye] | 4.32461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2241.34824125 | Eh |
| Final Single Point Energy | -2241.34824125 | |
| CPCM Dielectric | -0.03273237 | Eh |
| Nuclear Repulsion | 5744.70578871 | Eh |
Report data
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