GENERAL INFO
| Title: | C77 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200474 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C26H35ClNPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.540493 |
| Ru1 | P8 | 2.331164 |
| Ru1 | C12 | 2.202161 |
| Ru1 | C13 | 2.176008 |
| Ru1 | C10 | 2.147819 |
| Ru1 | C9 | 2.117782 |
| Ru1 | C11 | 2.113321 |
| N3 | C4 | 1.478856 |
| N3 | C58 | 1.464413 |
| N3 | C62 | 1.462581 |
| C4 | C7 | 1.512060 |
| C4 | H5 | 1.107771 |
| C4 | H6 | 1.099428 |
| C7 | P8 | 1.857541 |
| C7 | H34 | 1.100683 |
| C7 | H35 | 1.099512 |
| P8 | C36 | 1.841000 |
| P8 | C47 | 1.837992 |
| C9 | C30 | 1.488085 |
| C9 | C10 | 1.447986 |
| C9 | C11 | 1.440950 |
| C10 | C14 | 1.488590 |
| C10 | C12 | 1.448422 |
| C11 | C26 | 1.487854 |
| C11 | C13 | 1.454529 |
| C12 | C18 | 1.486992 |
| C12 | C13 | 1.423603 |
| C13 | C22 | 1.485900 |
| C14 | H16 | 1.104395 |
| C14 | H17 | 1.099957 |
| C14 | H15 | 1.099528 |
| C18 | H20 | 1.103188 |
| C18 | H19 | 1.098849 |
| C18 | H21 | 1.098416 |
| C22 | H24 | 1.103308 |
| C22 | H23 | 1.099372 |
| C22 | H25 | 1.098419 |
| C26 | H27 | 1.103823 |
| C26 | H29 | 1.099917 |
| C26 | H28 | 1.098838 |
| C30 | H32 | 1.103074 |
| C30 | H31 | 1.100245 |
| C30 | H33 | 1.098423 |
| C36 | C37 | 1.403590 |
| C36 | C38 | 1.402539 |
| C37 | C39 | 1.393084 |
| C37 | H42 | 1.094451 |
| C38 | C40 | 1.395403 |
| C38 | H43 | 1.093432 |
| C39 | C41 | 1.396043 |
| C39 | H44 | 1.092978 |
| C40 | C41 | 1.394105 |
| C40 | H45 | 1.092988 |
| C41 | H46 | 1.092664 |
| C47 | C48 | 1.401293 |
| C47 | C49 | 1.399580 |
| C48 | C50 | 1.394535 |
| C48 | H53 | 1.094517 |
| C49 | C51 | 1.394600 |
| C49 | H54 | 1.093401 |
| C50 | C52 | 1.395753 |
| C50 | H55 | 1.093008 |
| C51 | C52 | 1.394988 |
| C51 | H56 | 1.093005 |
| C52 | H57 | 1.092955 |
| C58 | H59 | 1.106479 |
| C58 | H60 | 1.097483 |
| C58 | H61 | 1.096533 |
| C62 | H65 | 1.106902 |
| C62 | H63 | 1.096298 |
| C62 | H64 | 1.095919 |
Solvation input
| CPCM Dielectric | -0.02539838Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1963.06007838 | Eh |
| Nuclear Repulsion | 3964.45589946 | Eh |
| Electronic Energy | -5927.51597783 | Eh |
| One Electron Energy | -10613.27185309 | Eh |
| Two Electron Energy | 4685.75587525 | Eh |
| Potential Energy | -3860.05962306 | Eh |
| Kinetic Energy | 1896.99954469 | Eh |
| Virial Ratio | 2.03482370 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -63.21485 | 62.76399 | -0.45086 |
| y | 25.13128 | -22.11624 | 3.01504 |
| z | -4.55655 | 3.73285 | -0.82370 |
| μ [Debye] | 8.02670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1963.06007838 | Eh |
| CPCM Dielectric | -0.02539838 | Eh |
| Nuclear Repulsion | 3964.45589946 | Eh |
Report data
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