GENERAL INFO
| Title: | C39 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200512 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C28H32Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.484632 |
| Ru1 | Cl2 | 2.480110 |
| Ru1 | P36 | 2.263293 |
| Ru1 | P4 | 2.258462 |
| Ru1 | N43 | 2.226491 |
| Ru1 | N11 | 2.215092 |
| P4 | C5 | 1.850400 |
| P4 | C25 | 1.844941 |
| P4 | C14 | 1.830254 |
| C5 | C8 | 1.519889 |
| C5 | H7 | 1.101775 |
| C5 | H6 | 1.100885 |
| C8 | P36 | 1.872114 |
| C8 | H10 | 1.100835 |
| C8 | H9 | 1.100042 |
| N11 | C37 | 1.468050 |
| N11 | H12 | 1.022147 |
| N11 | H13 | 1.020560 |
| C14 | C23 | 1.404344 |
| C14 | C15 | 1.400559 |
| C15 | C17 | 1.395712 |
| C15 | H16 | 1.092353 |
| C17 | C19 | 1.394547 |
| C17 | H18 | 1.092922 |
| C19 | C21 | 1.396217 |
| C19 | H20 | 1.092752 |
| C21 | C23 | 1.393228 |
| C21 | H22 | 1.092929 |
| C23 | H24 | 1.095892 |
| C25 | C26 | 1.405087 |
| C25 | C34 | 1.399356 |
| C26 | C28 | 1.392620 |
| C26 | H27 | 1.095207 |
| C28 | C30 | 1.397477 |
| C28 | H29 | 1.093063 |
| C30 | C32 | 1.393176 |
| C30 | H31 | 1.093028 |
| C32 | C34 | 1.397550 |
| C32 | H33 | 1.093589 |
| C34 | H35 | 1.094294 |
| P36 | C46 | 1.847711 |
| P36 | C57 | 1.839926 |
| C37 | C40 | 1.508907 |
| C37 | H38 | 1.101963 |
| C37 | H39 | 1.100596 |
| C40 | N43 | 1.469158 |
| C40 | H42 | 1.102039 |
| C40 | H41 | 1.099814 |
| N43 | H44 | 1.021777 |
| N43 | H45 | 1.020000 |
| C46 | C55 | 1.404546 |
| C46 | C47 | 1.398157 |
| C47 | C49 | 1.396936 |
| C47 | H48 | 1.092214 |
| C49 | C51 | 1.393224 |
| C49 | H50 | 1.093062 |
| C51 | C53 | 1.397104 |
| C51 | H52 | 1.092905 |
| C53 | C55 | 1.392478 |
| C53 | H54 | 1.092997 |
| C55 | H56 | 1.095159 |
| C57 | C58 | 1.403789 |
| C57 | C66 | 1.399356 |
| C58 | C60 | 1.391752 |
| C58 | H59 | 1.095476 |
| C60 | C62 | 1.396465 |
| C60 | H61 | 1.092987 |
| C62 | C64 | 1.393386 |
| C62 | H63 | 1.092716 |
| C64 | C66 | 1.396264 |
| C64 | H65 | 1.093318 |
| C66 | H67 | 1.092606 |
Solvation input
| CPCM Dielectric | -0.03777159Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2893.91276750 | Eh |
| Nuclear Repulsion | 5180.51712823 | Eh |
| Electronic Energy | -8074.42989573 | Eh |
| One Electron Energy | -14327.45998214 | Eh |
| Two Electron Energy | 6253.03008642 | Eh |
| Potential Energy | -5719.82963910 | Eh |
| Kinetic Energy | 2825.91687160 | Eh |
| Virial Ratio | 2.02406153 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.89395 | -3.99188 | -0.09793 |
| y | 52.92115 | -53.36067 | -0.43953 |
| z | -52.19665 | 52.14261 | -0.05404 |
| μ [Debye] | 1.15279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2893.9127675 | Eh |
| Final Single Point Energy | -2893.9127675 | |
| CPCM Dielectric | -0.03777159 | Eh |
| Nuclear Repulsion | 5180.51712823 | Eh |
Report data
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