GENERAL INFO
| Title: | /Orca 3c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194892 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H35N2OPRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.265989 |
| Ru1 | P2 | 2.263629 |
| Ru1 | N6 | 2.111160 |
| Ru1 | C57 | 1.828952 |
| Ru1 | H59 | 1.561644 |
| P2 | C30 | 1.884994 |
| P2 | C17 | 1.882458 |
| P2 | C7 | 1.848018 |
| N3 | C44 | 1.520300 |
| N3 | C15 | 1.447953 |
| N3 | H43 | 1.017294 |
| O4 | C57 | 1.169373 |
| C5 | C10 | 1.415899 |
| C5 | C12 | 1.358610 |
| C5 | H58 | 1.084087 |
| N6 | C14 | 1.393891 |
| N6 | C9 | 1.350724 |
| C7 | C9 | 1.497307 |
| C7 | H60 | 1.093820 |
| C7 | H8 | 1.091342 |
| C9 | C10 | 1.374400 |
| C10 | H11 | 1.080511 |
| C12 | C14 | 1.436200 |
| C12 | H13 | 1.082738 |
| C14 | C15 | 1.365937 |
| C15 | H16 | 1.081074 |
| C17 | C22 | 1.530511 |
| C17 | C18 | 1.527180 |
| C17 | C26 | 1.524281 |
| C18 | H20 | 1.092313 |
| C18 | H19 | 1.089497 |
| C18 | H21 | 1.088965 |
| C22 | H24 | 1.091986 |
| C22 | H25 | 1.090476 |
| C22 | H23 | 1.090193 |
| C26 | H28 | 1.092693 |
| C26 | H29 | 1.090775 |
| C26 | H27 | 1.088917 |
| C30 | C31 | 1.531055 |
| C30 | C35 | 1.527026 |
| C30 | C39 | 1.525297 |
| C31 | H33 | 1.092272 |
| C31 | H34 | 1.092109 |
| C31 | H32 | 1.091184 |
| C35 | H37 | 1.092657 |
| C35 | H36 | 1.089581 |
| C35 | H38 | 1.086649 |
| C39 | H41 | 1.092388 |
| C39 | H42 | 1.090233 |
| C39 | H40 | 1.089233 |
| C44 | C45 | 1.523286 |
| C44 | C49 | 1.518889 |
| C44 | C53 | 1.517825 |
| C45 | H46 | 1.091411 |
| C45 | H47 | 1.089861 |
| C45 | H48 | 1.088748 |
| C49 | H52 | 1.091965 |
| C49 | H51 | 1.089665 |
| C49 | H50 | 1.088259 |
| C53 | H56 | 1.096003 |
| C53 | H54 | 1.090917 |
| C53 | H55 | 1.089984 |
Solvation input
| CPCM Dielectric | -0.01900660Eh |
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 | -1404.16237059 | Eh |
| Nuclear Repulsion | 2955.91829567 | Eh |
| Electronic Energy | -4360.08066626 | Eh |
| One Electron Energy | -7832.17333012 | Eh |
| Two Electron Energy | 3472.09266385 | Eh |
| Potential Energy | -2743.84751784 | Eh |
| Kinetic Energy | 1339.68514725 | Eh |
| Virial Ratio | 2.04812864 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.14442 | 23.40161 | -0.74282 |
| y | 45.48009 | -44.18273 | 1.29735 |
| z | 23.85607 | -24.59934 | -0.74327 |
| μ [Debye] | 4.24362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1404.16237059 | Eh |
| Final Single Point Energy | -1404.16237059 | |
| CPCM Dielectric | -0.0190066 | Eh |
| Nuclear Repulsion | 2955.91829567 | Eh |
Report data
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