GENERAL INFO
| Title: | C20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200531 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C26H33F6N4PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N62 | 2.251273 |
| Ru1 | N27 | 2.218642 |
| Ru1 | C4 | 2.190552 |
| Ru1 | C6 | 2.187798 |
| Ru1 | C2 | 2.151038 |
| Ru1 | C3 | 2.136757 |
| Ru1 | C5 | 2.131478 |
| Ru1 | C39 | 2.067807 |
| C2 | C7 | 1.488642 |
| C2 | C3 | 1.447355 |
| C2 | C4 | 1.445561 |
| C3 | C23 | 1.488112 |
| C3 | C5 | 1.434433 |
| C4 | C11 | 1.488159 |
| C4 | C6 | 1.428345 |
| C5 | C19 | 1.488156 |
| C5 | C6 | 1.456639 |
| C6 | C15 | 1.488809 |
| C7 | H8 | 1.104439 |
| C7 | H10 | 1.099307 |
| C7 | H9 | 1.099156 |
| C11 | H12 | 1.102567 |
| C11 | H14 | 1.097955 |
| C11 | H13 | 1.097948 |
| C15 | H18 | 1.103497 |
| C15 | H17 | 1.101075 |
| C15 | H16 | 1.099232 |
| C19 | H22 | 1.103419 |
| C19 | H20 | 1.100536 |
| C19 | H21 | 1.100037 |
| C23 | H26 | 1.102728 |
| C23 | H25 | 1.100000 |
| C23 | H24 | 1.098592 |
| N27 | C28 | 1.346731 |
| N27 | C29 | 1.345707 |
| C28 | C30 | 1.388472 |
| C28 | H33 | 1.092176 |
| C29 | C31 | 1.389596 |
| C29 | H34 | 1.092128 |
| C30 | C32 | 1.392365 |
| C30 | H35 | 1.091029 |
| C31 | C32 | 1.391965 |
| C31 | H36 | 1.091260 |
| C32 | H37 | 1.091873 |
| N38 | C49 | 1.419755 |
| N38 | C40 | 1.390609 |
| N38 | C39 | 1.385728 |
| C39 | N42 | 1.372709 |
| C40 | C41 | 1.354051 |
| C40 | H44 | 1.085752 |
| C41 | N42 | 1.381795 |
| C41 | H43 | 1.086028 |
| N42 | C45 | 1.446020 |
| C45 | H47 | 1.099469 |
| C45 | H46 | 1.097718 |
| C45 | H48 | 1.093070 |
| C49 | C50 | 1.406209 |
| C49 | C51 | 1.400792 |
| C50 | C59 | 1.496640 |
| C50 | C52 | 1.400899 |
| C51 | C53 | 1.390987 |
| C51 | H55 | 1.092483 |
| C52 | C54 | 1.391933 |
| C52 | H56 | 1.094255 |
| C53 | C54 | 1.394482 |
| C53 | H57 | 1.092210 |
| C54 | H58 | 1.092054 |
| C59 | N62 | 1.470869 |
| C59 | H60 | 1.102487 |
| C59 | H61 | 1.100120 |
| N62 | H63 | 1.022023 |
| N62 | H64 | 1.021939 |
| P65 | F68 | 1.641356 |
| P65 | F69 | 1.637050 |
| P65 | F66 | 1.636350 |
| P65 | F67 | 1.632619 |
| P65 | F71 | 1.632478 |
| P65 | F70 | 1.628327 |
Solvation input
| CPCM Dielectric | -0.06173370Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| P | 2.1200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2265.37755246 | Eh |
| Nuclear Repulsion | 5575.94840209 | Eh |
| Electronic Energy | -7841.32595455 | Eh |
| One Electron Energy | -14253.73631005 | Eh |
| Two Electron Energy | 6412.41035550 | Eh |
| Potential Energy | -4463.32842795 | Eh |
| Kinetic Energy | 2197.95087548 | Eh |
| Virial Ratio | 2.03067706 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.76659 | 2.90485 | 9.67144 |
| y | -26.10164 | 25.37119 | -0.73044 |
| z | -1.41375 | 4.30995 | 2.89620 |
| μ [Debye] | 25.72851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2265.37755246 | Eh |
| CPCM Dielectric | -0.0617337 | Eh |
| Nuclear Repulsion | 5575.94840209 | Eh |
Report data
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