GENERAL INFO
| Title: | 18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195069 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H37N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.247966 |
| Ru1 | N6 | 2.141780 |
| Ru1 | C51 | 1.822816 |
| Ru1 | H53 | 1.709829 |
| Ru1 | H55 | 1.703645 |
| P2 | C18 | 1.899975 |
| P2 | C31 | 1.894172 |
| P2 | C7 | 1.857381 |
| N3 | C44 | 1.494038 |
| N3 | C56 | 1.484528 |
| N3 | C15 | 1.480489 |
| O4 | C51 | 1.169605 |
| C5 | C12 | 1.386099 |
| C5 | C10 | 1.384688 |
| C5 | H52 | 1.082226 |
| N6 | C9 | 1.344301 |
| N6 | C14 | 1.342790 |
| C7 | C9 | 1.492461 |
| C7 | H54 | 1.094896 |
| C7 | H8 | 1.091655 |
| C9 | C10 | 1.387540 |
| C10 | H11 | 1.081600 |
| C12 | C14 | 1.383638 |
| C12 | H13 | 1.081592 |
| C14 | C15 | 1.492636 |
| C15 | H16 | 1.094406 |
| C15 | H17 | 1.092537 |
| C18 | C23 | 1.530962 |
| C18 | C19 | 1.527546 |
| C18 | C27 | 1.524861 |
| C19 | H21 | 1.092500 |
| C19 | H20 | 1.089950 |
| C19 | H22 | 1.088518 |
| C23 | H25 | 1.092070 |
| C23 | H24 | 1.090752 |
| C23 | H26 | 1.089955 |
| C27 | H29 | 1.093006 |
| C27 | H30 | 1.090750 |
| C27 | H28 | 1.088134 |
| C31 | C36 | 1.529435 |
| C31 | C32 | 1.527520 |
| C31 | C40 | 1.527090 |
| C32 | H34 | 1.092781 |
| C32 | H35 | 1.090090 |
| C32 | H33 | 1.087876 |
| C36 | H38 | 1.092578 |
| C36 | H37 | 1.089870 |
| C36 | H39 | 1.085503 |
| C40 | H42 | 1.092327 |
| C40 | H43 | 1.090623 |
| C40 | H41 | 1.088353 |
| C44 | C45 | 1.514725 |
| C44 | H50 | 1.089693 |
| C44 | H49 | 1.089093 |
| C45 | H48 | 1.090033 |
| C45 | H47 | 1.089413 |
| C45 | H46 | 1.088817 |
| C56 | C59 | 1.506542 |
| C56 | H57 | 1.096266 |
| C56 | H58 | 1.091779 |
| C59 | H62 | 1.090190 |
| C59 | H60 | 1.089384 |
| C59 | H61 | 1.087475 |
Solvation input
| CPCM Dielectric | -0.02839392Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1405.35304986 | Eh |
| Nuclear Repulsion | 3004.87856258 | Eh |
| Electronic Energy | -4410.23161244 | Eh |
| One Electron Energy | -7931.51633777 | Eh |
| Two Electron Energy | 3521.28472534 | Eh |
| Potential Energy | -2746.05085997 | Eh |
| Kinetic Energy | 1340.69781012 | Eh |
| Virial Ratio | 2.04822507 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.39586 | 13.35282 | -2.04305 |
| y | 40.48327 | -40.63577 | -0.15250 |
| z | 38.48669 | -35.31636 | 3.17033 |
| μ [Debye] | 9.59449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1405.35304986 | Eh |
| CPCM Dielectric | -0.02839392 | Eh |
| Nuclear Repulsion | 3004.87856258 | Eh |
Report data
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