GENERAL INFO
| Title: | C03 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200548 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H36ClNOP2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P3 | 2.340633 |
| Ru1 | P2 | 2.333346 |
| Ru1 | N6 | 2.216840 |
| Ru1 | C58 | 1.820037 |
| Ru1 | H60 | 1.613238 |
| P2 | C18 | 1.861024 |
| P2 | C28 | 1.860832 |
| P2 | C7 | 1.851012 |
| P3 | C38 | 1.859494 |
| P3 | C48 | 1.856601 |
| P3 | C15 | 1.849616 |
| O4 | C58 | 1.171674 |
| C5 | C10 | 1.390592 |
| C5 | C12 | 1.389539 |
| C5 | H59 | 1.092171 |
| N6 | C9 | 1.353744 |
| N6 | C14 | 1.353247 |
| C7 | C9 | 1.494320 |
| C7 | H61 | 1.105351 |
| C7 | H8 | 1.100333 |
| C9 | C10 | 1.395221 |
| C10 | H11 | 1.091289 |
| C12 | C14 | 1.396614 |
| C12 | H13 | 1.091344 |
| C14 | C15 | 1.495592 |
| C15 | H17 | 1.103314 |
| C15 | H16 | 1.101498 |
| C18 | C19 | 1.523676 |
| C18 | C23 | 1.521463 |
| C18 | H27 | 1.106168 |
| C19 | H21 | 1.100947 |
| C19 | H20 | 1.100515 |
| C19 | H22 | 1.098729 |
| C23 | H26 | 1.101741 |
| C23 | H25 | 1.101016 |
| C23 | H24 | 1.099627 |
| C28 | C30 | 1.520412 |
| C28 | C34 | 1.520151 |
| C28 | H29 | 1.105054 |
| C30 | H33 | 1.100891 |
| C30 | H32 | 1.100781 |
| C30 | H31 | 1.098620 |
| C34 | H35 | 1.100491 |
| C34 | H36 | 1.100315 |
| C34 | H37 | 1.098941 |
| C38 | C44 | 1.519896 |
| C38 | C39 | 1.519151 |
| C38 | H43 | 1.103469 |
| C39 | H42 | 1.101004 |
| C39 | H41 | 1.100751 |
| C39 | H40 | 1.100381 |
| C44 | H46 | 1.100704 |
| C44 | H45 | 1.100698 |
| C44 | H47 | 1.098249 |
| C48 | C54 | 1.520190 |
| C48 | C50 | 1.520117 |
| C48 | H49 | 1.104800 |
| C50 | H51 | 1.102183 |
| C50 | H52 | 1.100582 |
| C50 | H53 | 1.099482 |
| C54 | H57 | 1.101543 |
| C54 | H56 | 1.100555 |
| C54 | H55 | 1.100358 |
Solvation input
| CPCM Dielectric | -0.02877749Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| O | 2.2940 |
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2151.67134083 | Eh |
| Nuclear Repulsion | 3582.33246896 | Eh |
| Electronic Energy | -5734.00380978 | Eh |
| One Electron Energy | -10120.15136595 | Eh |
| Two Electron Energy | 4386.14755616 | Eh |
| Potential Energy | -4236.85450028 | Eh |
| Kinetic Energy | 2085.18315945 | Eh |
| Virial Ratio | 2.03188601 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.44038 | -2.16819 | 0.27219 |
| y | 31.49919 | -28.05640 | 3.44279 |
| z | -5.13775 | 2.74182 | -2.39593 |
| μ [Debye] | 10.68383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2151.67134083 | Eh |
| CPCM Dielectric | -0.02877749 | Eh |
| Nuclear Repulsion | 3582.33246896 | Eh |
Report data
This HTML file
