GENERAL INFO
| Title: | /Orca 16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194873 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H33N2O4PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.279236 |
| Ru1 | N50 | 2.167397 |
| Ru1 | N4 | 2.128281 |
| Ru1 | C14 | 1.826333 |
| Ru1 | H51 | 1.591570 |
| P2 | C15 | 1.890394 |
| P2 | C28 | 1.884641 |
| P2 | C5 | 1.846427 |
| O3 | C14 | 1.165025 |
| N4 | C13 | 1.347482 |
| N4 | C6 | 1.342331 |
| C5 | C6 | 1.488407 |
| C5 | H63 | 1.095482 |
| C5 | H62 | 1.090799 |
| C6 | C7 | 1.388724 |
| C7 | C9 | 1.383169 |
| C7 | H8 | 1.081274 |
| C9 | C11 | 1.383933 |
| C9 | H10 | 1.081944 |
| C11 | C13 | 1.387862 |
| C11 | H12 | 1.080030 |
| C13 | C41 | 1.466517 |
| C15 | C24 | 1.530228 |
| C15 | C16 | 1.527162 |
| C15 | C20 | 1.525615 |
| C16 | H17 | 1.092305 |
| C16 | H18 | 1.089290 |
| C16 | H19 | 1.088759 |
| C20 | H21 | 1.092620 |
| C20 | H23 | 1.090479 |
| C20 | H22 | 1.088113 |
| C24 | H27 | 1.091990 |
| C24 | H25 | 1.090474 |
| C24 | H26 | 1.089691 |
| C28 | C37 | 1.528242 |
| C28 | C33 | 1.527560 |
| C28 | C29 | 1.525785 |
| C29 | H32 | 1.092314 |
| C29 | H31 | 1.090708 |
| C29 | H30 | 1.088994 |
| C33 | H34 | 1.092556 |
| C33 | H35 | 1.089670 |
| C33 | H36 | 1.086398 |
| C37 | H40 | 1.092939 |
| C37 | H39 | 1.091347 |
| C37 | H38 | 1.089140 |
| C41 | C42 | 1.389661 |
| C41 | N50 | 1.356897 |
| C42 | C44 | 1.381650 |
| C42 | H45 | 1.080566 |
| C43 | C46 | 1.381075 |
| C43 | N50 | 1.337335 |
| C43 | H47 | 1.082470 |
| C44 | C46 | 1.384949 |
| C44 | H48 | 1.081685 |
| C46 | H49 | 1.080684 |
| O52 | C53 | 1.284126 |
| C53 | O60 | 1.579980 |
| C53 | C55 | 1.541189 |
| C53 | H54 | 1.118225 |
| C55 | O58 | 1.403213 |
| C55 | H56 | 1.102057 |
| C55 | H57 | 1.095057 |
| O58 | H59 | 0.983152 |
| O60 | H61 | 0.967580 |
Solvation input
| CPCM Dielectric | -0.03434930Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1704.94454603 | Eh |
| Nuclear Repulsion | 3852.01377285 | Eh |
| Electronic Energy | -5556.95831888 | Eh |
| One Electron Energy | -10034.28173705 | Eh |
| Two Electron Energy | 4477.32341817 | Eh |
| Potential Energy | -3344.65189379 | Eh |
| Kinetic Energy | 1639.70734776 | Eh |
| Virial Ratio | 2.03978588 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.14531 | 40.91509 | 1.76978 |
| y | 8.54186 | -4.17635 | 4.36550 |
| z | 63.65658 | -64.57442 | -0.91784 |
| μ [Debye] | 12.19856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1704.94454603 | Eh |
| CPCM Dielectric | -0.0343493 | Eh |
| Nuclear Repulsion | 3852.01377285 | Eh |
Report data
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