GENERAL INFO
| Title: | C01 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200550 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C29H30ClNOP2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.566874 |
| Ru1 | P6 | 2.331225 |
| Ru1 | P4 | 2.331211 |
| Ru1 | N5 | 2.275166 |
| Ru1 | C64 | 1.818080 |
| Ru1 | H2 | 1.616256 |
| P4 | C8 | 1.851046 |
| P4 | C31 | 1.830293 |
| P4 | C20 | 1.825177 |
| N5 | C14 | 1.471467 |
| N5 | C11 | 1.471466 |
| N5 | H17 | 1.022723 |
| P6 | C7 | 1.851053 |
| P6 | C42 | 1.830295 |
| P6 | C53 | 1.825173 |
| C7 | C14 | 1.516090 |
| C7 | H18 | 1.102705 |
| C7 | H19 | 1.100215 |
| C8 | C11 | 1.516093 |
| C8 | H10 | 1.102708 |
| C8 | H9 | 1.100214 |
| C11 | H13 | 1.104432 |
| C11 | H12 | 1.100774 |
| C14 | H15 | 1.104436 |
| C14 | H16 | 1.100771 |
| C20 | C21 | 1.403054 |
| C20 | C22 | 1.399414 |
| C21 | C23 | 1.392321 |
| C21 | H26 | 1.095359 |
| C22 | C24 | 1.395286 |
| C22 | H27 | 1.093146 |
| C23 | C25 | 1.396204 |
| C23 | H28 | 1.092702 |
| C24 | C25 | 1.393975 |
| C24 | H29 | 1.092828 |
| C25 | H30 | 1.092675 |
| C31 | C33 | 1.403785 |
| C31 | C32 | 1.399574 |
| C32 | C34 | 1.395837 |
| C32 | H37 | 1.094198 |
| C33 | C35 | 1.392671 |
| C33 | H38 | 1.094810 |
| C34 | C36 | 1.393760 |
| C34 | H39 | 1.092662 |
| C35 | C36 | 1.396705 |
| C35 | H40 | 1.092741 |
| C36 | H41 | 1.092786 |
| C42 | C44 | 1.403782 |
| C42 | C43 | 1.399578 |
| C43 | C45 | 1.395834 |
| C43 | H48 | 1.094199 |
| C44 | C46 | 1.392670 |
| C44 | H49 | 1.094812 |
| C45 | C47 | 1.393762 |
| C45 | H50 | 1.092662 |
| C46 | C47 | 1.396705 |
| C46 | H51 | 1.092742 |
| C47 | H52 | 1.092786 |
| C53 | C54 | 1.403050 |
| C53 | C55 | 1.399422 |
| C54 | C56 | 1.392326 |
| C54 | H59 | 1.095358 |
| C55 | C57 | 1.395283 |
| C55 | H60 | 1.093146 |
| C56 | C58 | 1.396198 |
| C56 | H61 | 1.092701 |
| C57 | C58 | 1.393980 |
| C57 | H62 | 1.092828 |
| C58 | H63 | 1.092677 |
| C64 | O65 | 1.170758 |
Solvation input
| CPCM Dielectric | -0.04351377Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| H | 1.2000 |
| Cl | 2.3800 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2491.05950527 | Eh |
| Nuclear Repulsion | 4666.94602451 | Eh |
| Electronic Energy | -7158.00552978 | Eh |
| One Electron Energy | -12742.22890558 | Eh |
| Two Electron Energy | 5584.22337580 | Eh |
| Potential Energy | -4914.56050364 | Eh |
| Kinetic Energy | 2423.50099837 | Eh |
| Virial Ratio | 2.02787641 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00270 | 0.00192 | 0.00462 |
| y | -6.17759 | 8.03677 | 1.85918 |
| z | 0.64708 | 2.60952 | 3.25660 |
| μ [Debye] | 9.53158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2491.05950527 | Eh |
| CPCM Dielectric | -0.04351377 | Eh |
| Nuclear Repulsion | 4666.94602451 | Eh |
Report data
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