GENERAL INFO
| Title: | C21 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200530 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C33H37Cl2N3P2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.495270 |
| Ru1 | Cl3 | 2.494428 |
| Ru1 | P4 | 2.363698 |
| Ru1 | P6 | 2.351112 |
| Ru1 | N5 | 2.280699 |
| Ru1 | C64 | 2.020254 |
| P4 | C8 | 1.872313 |
| P4 | C31 | 1.846462 |
| P4 | C20 | 1.834314 |
| N5 | C14 | 1.468097 |
| N5 | C11 | 1.466915 |
| N5 | H17 | 1.025344 |
| P6 | C7 | 1.859073 |
| P6 | C52 | 1.846657 |
| P6 | C41 | 1.833318 |
| C7 | C14 | 1.511040 |
| C7 | H18 | 1.102377 |
| C7 | H19 | 1.100276 |
| C8 | C11 | 1.512962 |
| C8 | H10 | 1.100310 |
| C8 | H9 | 1.099479 |
| C11 | H13 | 1.105664 |
| C11 | H12 | 1.099194 |
| C14 | H15 | 1.105197 |
| C14 | H16 | 1.101094 |
| C20 | C21 | 1.402186 |
| C20 | C22 | 1.400350 |
| C21 | C23 | 1.394133 |
| C21 | H26 | 1.094721 |
| C22 | C24 | 1.394841 |
| C22 | H27 | 1.093455 |
| C23 | C25 | 1.395905 |
| C23 | H28 | 1.092927 |
| C24 | C25 | 1.394570 |
| C24 | H29 | 1.092805 |
| C25 | H30 | 1.092925 |
| C31 | C32 | 1.404142 |
| C31 | C33 | 1.402053 |
| C32 | C34 | 1.393653 |
| C32 | H37 | 1.093257 |
| C33 | C35 | 1.395053 |
| C33 | H38 | 1.093571 |
| C34 | C36 | 1.395190 |
| C34 | H78 | 1.092929 |
| C35 | C36 | 1.394382 |
| C35 | H39 | 1.093013 |
| C36 | H40 | 1.092797 |
| C41 | C43 | 1.402259 |
| C41 | C42 | 1.400190 |
| C42 | C44 | 1.394384 |
| C42 | H47 | 1.093101 |
| C43 | C45 | 1.394479 |
| C43 | H48 | 1.094219 |
| C44 | C46 | 1.394875 |
| C44 | H49 | 1.092813 |
| C45 | C46 | 1.395504 |
| C45 | H50 | 1.092941 |
| C46 | H51 | 1.092892 |
| C52 | C53 | 1.404957 |
| C52 | C54 | 1.403698 |
| C53 | C55 | 1.394335 |
| C53 | H58 | 1.091185 |
| C54 | C56 | 1.394930 |
| C54 | H59 | 1.093120 |
| C55 | C57 | 1.394577 |
| C55 | H60 | 1.093013 |
| C56 | C57 | 1.394383 |
| C56 | H61 | 1.093056 |
| C57 | H62 | 1.092840 |
| N63 | C70 | 1.441669 |
| N63 | C65 | 1.381527 |
| N63 | C64 | 1.379707 |
| C64 | N67 | 1.378611 |
| C65 | C66 | 1.355080 |
| C65 | H69 | 1.085997 |
| C66 | N67 | 1.381144 |
| C66 | H68 | 1.086007 |
| N67 | C74 | 1.440787 |
| C70 | H71 | 1.101960 |
| C70 | H73 | 1.096781 |
| C70 | H72 | 1.094975 |
| C74 | H77 | 1.101216 |
| C74 | H76 | 1.096713 |
| C74 | H75 | 1.095388 |
Solvation input
| CPCM Dielectric | -0.03942568Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3142.17619867 | Eh |
| Nuclear Repulsion | 6526.58750750 | Eh |
| Electronic Energy | -9668.76370617 | Eh |
| One Electron Energy | -17349.95661013 | Eh |
| Two Electron Energy | 7681.19290396 | Eh |
| Potential Energy | -6215.55274524 | Eh |
| Kinetic Energy | 3073.37654657 | Eh |
| Virial Ratio | 2.02238569 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.43488 | -0.50596 | -0.07108 |
| y | 1.49810 | -1.32881 | 0.16929 |
| z | 18.94867 | -18.67638 | 0.27229 |
| μ [Debye] | 0.83474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3142.17619867 | Eh |
| CPCM Dielectric | -0.03942568 | Eh |
| Nuclear Repulsion | 6526.5875075 | Eh |
Report data
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