GENERAL INFO
| Title: | C54 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200497 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C36H37Cl2NOP2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.469860 |
| Ru1 | Cl2 | 2.467237 |
| Ru1 | P30 | 2.262177 |
| Ru1 | N5 | 2.260853 |
| Ru1 | P4 | 2.231470 |
| P4 | C55 | 1.856414 |
| P4 | C19 | 1.846107 |
| P4 | C8 | 1.833163 |
| N5 | C68 | 1.458415 |
| N5 | H6 | 1.022879 |
| N5 | H7 | 1.021089 |
| C8 | C17 | 1.404333 |
| C8 | C9 | 1.400533 |
| C9 | C11 | 1.395324 |
| C9 | H10 | 1.092890 |
| C11 | C13 | 1.394577 |
| C11 | H12 | 1.092802 |
| C13 | C15 | 1.396365 |
| C13 | H14 | 1.092690 |
| C15 | C17 | 1.393559 |
| C15 | H16 | 1.093016 |
| C17 | H18 | 1.095657 |
| C19 | C20 | 1.403933 |
| C19 | C28 | 1.401156 |
| C20 | C22 | 1.394291 |
| C20 | H21 | 1.093815 |
| C22 | C24 | 1.395152 |
| C22 | H23 | 1.093010 |
| C24 | C26 | 1.394301 |
| C24 | H25 | 1.092956 |
| C26 | C28 | 1.395327 |
| C26 | H27 | 1.093280 |
| C28 | H29 | 1.091383 |
| P30 | C60 | 1.851825 |
| P30 | C33 | 1.844356 |
| P30 | C44 | 1.836151 |
| O31 | C64 | 1.426245 |
| O31 | H32 | 0.971292 |
| C33 | C34 | 1.404181 |
| C33 | C42 | 1.401904 |
| C34 | C36 | 1.393381 |
| C34 | H35 | 1.094480 |
| C36 | C38 | 1.395703 |
| C36 | H37 | 1.093082 |
| C38 | C40 | 1.394220 |
| C38 | H39 | 1.092926 |
| C40 | C42 | 1.395684 |
| C40 | H41 | 1.093005 |
| C42 | H43 | 1.092989 |
| C44 | C45 | 1.405581 |
| C44 | C53 | 1.401318 |
| C45 | C47 | 1.392291 |
| C45 | H46 | 1.092386 |
| C47 | C49 | 1.396562 |
| C47 | H48 | 1.092947 |
| C49 | C51 | 1.393323 |
| C49 | H50 | 1.092829 |
| C51 | C53 | 1.396448 |
| C51 | H52 | 1.092855 |
| C53 | H54 | 1.092742 |
| C55 | C57 | 1.520272 |
| C55 | H63 | 1.102319 |
| C55 | H56 | 1.101902 |
| C57 | C60 | 1.531443 |
| C57 | H58 | 1.102059 |
| C57 | H59 | 1.098595 |
| C60 | H61 | 1.101977 |
| C60 | H62 | 1.099773 |
| C64 | C65 | 1.524851 |
| C64 | C68 | 1.517978 |
| C64 | H72 | 1.105429 |
| C65 | C66 | 1.505731 |
| C65 | H70 | 1.104508 |
| C65 | H69 | 1.098967 |
| C66 | C67 | 1.406632 |
| C66 | C75 | 1.392292 |
| C67 | C68 | 1.501387 |
| C67 | C78 | 1.390476 |
| C68 | H71 | 1.106891 |
| C73 | C75 | 1.398808 |
| C73 | C74 | 1.396768 |
| C73 | H80 | 1.092950 |
| C74 | C78 | 1.398354 |
| C74 | H76 | 1.092845 |
| C75 | H77 | 1.093566 |
| C78 | H79 | 1.094439 |
Solvation input
| CPCM Dielectric | -0.03540855Eh |
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 |
| H | 1.2000 |
| C | 1.8500 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3222.25135632 | Eh |
| Nuclear Repulsion | 6797.78608696 | Eh |
| Electronic Energy | -10020.03744328 | Eh |
| One Electron Energy | -17998.64786209 | Eh |
| Two Electron Energy | 7978.61041881 | Eh |
| Potential Energy | -6375.52802660 | Eh |
| Kinetic Energy | 3153.27667028 | Eh |
| Virial Ratio | 2.02187397 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.41494 | -12.95259 | 0.46235 |
| y | -17.37240 | 16.61081 | -0.76159 |
| z | -6.61589 | 6.58756 | -0.02833 |
| μ [Debye] | 2.26575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3222.25135632 | Eh |
| Final Single Point Energy | -3222.25135632 | |
| CPCM Dielectric | -0.03540855 | Eh |
| Nuclear Repulsion | 6797.78608696 | Eh |
Report data
This HTML file
