GENERAL INFO
| Title: | C42 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200509 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C30H36Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.494959 |
| Ru1 | Cl2 | 2.471272 |
| Ru1 | P4 | 2.284168 |
| Ru1 | P30 | 2.268279 |
| Ru1 | N5 | 2.238953 |
| Ru1 | N31 | 2.229361 |
| P4 | C56 | 1.863207 |
| P4 | C19 | 1.848728 |
| P4 | C8 | 1.837448 |
| N5 | C70 | 1.464946 |
| N5 | H7 | 1.024411 |
| N5 | H6 | 1.019483 |
| C8 | C17 | 1.404506 |
| C8 | C9 | 1.402029 |
| C9 | C11 | 1.394709 |
| C9 | H10 | 1.092704 |
| C11 | C13 | 1.395172 |
| C11 | H12 | 1.092936 |
| C13 | C15 | 1.395356 |
| C13 | H14 | 1.092742 |
| C15 | C17 | 1.394455 |
| C15 | H16 | 1.092994 |
| C17 | H18 | 1.095748 |
| C19 | C20 | 1.404771 |
| C19 | C28 | 1.400634 |
| C20 | C22 | 1.393626 |
| C20 | H21 | 1.094302 |
| C22 | C24 | 1.396078 |
| C22 | H23 | 1.093145 |
| C24 | C26 | 1.393673 |
| C24 | H25 | 1.093042 |
| C26 | C28 | 1.396326 |
| C26 | H27 | 1.093461 |
| C28 | H29 | 1.091802 |
| P30 | C61 | 1.854979 |
| P30 | C34 | 1.850269 |
| P30 | C45 | 1.837867 |
| N31 | C65 | 1.465315 |
| N31 | H32 | 1.023631 |
| N31 | H33 | 1.020634 |
| C34 | C35 | 1.406245 |
| C34 | C43 | 1.400770 |
| C35 | C37 | 1.392812 |
| C35 | H36 | 1.096931 |
| C37 | C39 | 1.396196 |
| C37 | H38 | 1.093073 |
| C39 | C41 | 1.393420 |
| C39 | H40 | 1.092746 |
| C41 | C43 | 1.396657 |
| C41 | H42 | 1.092996 |
| C43 | H44 | 1.092441 |
| C45 | C46 | 1.406103 |
| C45 | C54 | 1.401880 |
| C46 | C48 | 1.392507 |
| C46 | H47 | 1.092219 |
| C48 | C50 | 1.396393 |
| C48 | H49 | 1.093054 |
| C50 | C52 | 1.393376 |
| C50 | H51 | 1.092894 |
| C52 | C54 | 1.396294 |
| C52 | H53 | 1.092928 |
| C54 | H55 | 1.092554 |
| C56 | C58 | 1.519079 |
| C56 | H64 | 1.102159 |
| C56 | H57 | 1.101965 |
| C58 | C61 | 1.528541 |
| C58 | H59 | 1.102360 |
| C58 | H60 | 1.098860 |
| C61 | H62 | 1.101988 |
| C61 | H63 | 1.099870 |
| C65 | C67 | 1.513741 |
| C65 | H73 | 1.103562 |
| C65 | H66 | 1.100312 |
| C67 | C70 | 1.513606 |
| C67 | H69 | 1.105086 |
| C67 | H68 | 1.100271 |
| C70 | H72 | 1.103682 |
| C70 | H71 | 1.100512 |
Solvation input
| CPCM Dielectric | -0.03050895Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2972.51881952 | Eh |
| Nuclear Repulsion | 5722.12224931 | Eh |
| Electronic Energy | -8694.64106883 | Eh |
| One Electron Energy | -15514.22189873 | Eh |
| Two Electron Energy | 6819.58082989 | Eh |
| Potential Energy | -5876.79271155 | Eh |
| Kinetic Energy | 2904.27389203 | Eh |
| Virial Ratio | 2.02349810 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.52913 | 8.58490 | 0.05577 |
| y | 57.66132 | -57.84108 | -0.17977 |
| z | -27.06192 | 26.55872 | -0.50320 |
| μ [Debye] | 1.36558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2972.51881952 | Eh |
| Final Single Point Energy | -2972.51881952 | |
| CPCM Dielectric | -0.03050895 | Eh |
| Nuclear Repulsion | 5722.12224931 | Eh |
Report data
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