GENERAL INFO
| Title: | C09 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200542 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C24H30BN2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N5 | 2.282432 |
| Ru1 | P3 | 2.259519 |
| Ru1 | N4 | 2.221891 |
| Ru1 | H2 | 1.851896 |
| Ru1 | C28 | 1.812795 |
| Ru1 | H55 | 1.622851 |
| H2 | B56 | 1.283810 |
| P3 | C10 | 1.839240 |
| P3 | C44 | 1.830330 |
| P3 | C20 | 1.826540 |
| N4 | C17 | 1.349382 |
| N4 | C18 | 1.338463 |
| N5 | C24 | 1.480815 |
| N5 | C7 | 1.480629 |
| N5 | H60 | 1.020880 |
| C6 | C32 | 1.502651 |
| C6 | C17 | 1.402833 |
| C6 | C26 | 1.399394 |
| C7 | C10 | 1.514003 |
| C7 | H8 | 1.102137 |
| C7 | H9 | 1.101612 |
| C10 | H12 | 1.101639 |
| C10 | H11 | 1.101140 |
| C13 | C20 | 1.403674 |
| C13 | C40 | 1.392640 |
| C13 | H14 | 1.094625 |
| C15 | C20 | 1.399935 |
| C15 | C42 | 1.395188 |
| C15 | H16 | 1.093439 |
| C17 | C24 | 1.511894 |
| C18 | C35 | 1.389559 |
| C18 | H19 | 1.093365 |
| C21 | C24 | 1.521750 |
| C21 | C29 | 1.518010 |
| C21 | H22 | 1.102843 |
| C21 | H23 | 1.100443 |
| C24 | H25 | 1.104786 |
| C26 | C35 | 1.389460 |
| C26 | H27 | 1.093433 |
| C28 | O37 | 1.169651 |
| C29 | C32 | 1.518711 |
| C29 | H31 | 1.103402 |
| C29 | H30 | 1.099120 |
| C32 | H34 | 1.105248 |
| C32 | H33 | 1.100498 |
| C35 | H36 | 1.091132 |
| C38 | C40 | 1.396226 |
| C38 | C42 | 1.393952 |
| C38 | H39 | 1.092712 |
| C40 | H41 | 1.092637 |
| C42 | H43 | 1.092503 |
| C44 | C47 | 1.404580 |
| C44 | C45 | 1.401348 |
| C45 | C49 | 1.396276 |
| C45 | H46 | 1.093023 |
| C47 | C51 | 1.392073 |
| C47 | H48 | 1.095289 |
| C49 | C53 | 1.393644 |
| C49 | H50 | 1.092733 |
| C51 | C53 | 1.396355 |
| C51 | H52 | 1.092676 |
| C53 | H54 | 1.092566 |
| B56 | H58 | 1.229348 |
| B56 | H57 | 1.228580 |
| B56 | H59 | 1.223456 |
Solvation input
| CPCM Dielectric | -0.05566588Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| H | 1.2000 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
| O | 2.2940 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1578.49136774 | Eh |
| Nuclear Repulsion | 3501.31811202 | Eh |
| Electronic Energy | -5079.80947976 | Eh |
| One Electron Energy | -9151.91154154 | Eh |
| Two Electron Energy | 4072.10206178 | Eh |
| Potential Energy | -3091.27939971 | Eh |
| Kinetic Energy | 1512.78803197 | Eh |
| Virial Ratio | 2.04343195 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.84421 | 14.35076 | -0.49345 |
| y | 97.38466 | -92.19312 | 5.19155 |
| z | -45.37106 | 40.29462 | -5.07644 |
| μ [Debye] | 18.49861 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1578.49136774 | Eh |
| CPCM Dielectric | -0.05566588 | Eh |
| Nuclear Repulsion | 3501.31811202 | Eh |
Report data
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