GENERAL INFO
| Title: | /Orca TS3Bbpy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194844 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H33N2O4PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.295550 |
| Ru1 | N50 | 2.166949 |
| Ru1 | N4 | 2.120585 |
| Ru1 | C14 | 1.826377 |
| Ru1 | H51 | 1.582588 |
| P2 | C15 | 1.901668 |
| P2 | C28 | 1.889897 |
| P2 | C5 | 1.814788 |
| O3 | C14 | 1.166161 |
| N4 | C6 | 1.355133 |
| N4 | C13 | 1.348247 |
| C5 | C6 | 1.447792 |
| C5 | H53 | 1.328216 |
| C5 | H52 | 1.090545 |
| C6 | C7 | 1.405099 |
| C7 | C9 | 1.376623 |
| C7 | H8 | 1.081834 |
| C9 | C11 | 1.392264 |
| C9 | H10 | 1.082608 |
| C11 | C13 | 1.384520 |
| C11 | H12 | 1.079859 |
| C13 | C41 | 1.467378 |
| C15 | C24 | 1.530485 |
| C15 | C16 | 1.527235 |
| C15 | C20 | 1.526213 |
| C16 | H17 | 1.092822 |
| C16 | H18 | 1.089836 |
| C16 | H19 | 1.087219 |
| C20 | H21 | 1.092999 |
| C20 | H23 | 1.090915 |
| C20 | H22 | 1.087733 |
| C24 | H27 | 1.092266 |
| C24 | H25 | 1.089841 |
| C24 | H26 | 1.089725 |
| C28 | C37 | 1.528579 |
| C28 | C33 | 1.527656 |
| C28 | C29 | 1.526584 |
| C29 | H32 | 1.092399 |
| C29 | H31 | 1.090833 |
| C29 | H30 | 1.087734 |
| C33 | H34 | 1.092951 |
| C33 | H35 | 1.089952 |
| C33 | H36 | 1.087792 |
| C37 | H40 | 1.093365 |
| C37 | H38 | 1.089342 |
| C37 | H39 | 1.086469 |
| C41 | C42 | 1.389640 |
| C41 | N50 | 1.357737 |
| C42 | C44 | 1.381696 |
| C42 | H45 | 1.080656 |
| C43 | C46 | 1.380821 |
| C43 | N50 | 1.337445 |
| C43 | H47 | 1.082132 |
| C44 | C46 | 1.385350 |
| C44 | H48 | 1.081758 |
| C46 | H49 | 1.080783 |
| H53 | O62 | 1.318191 |
| O54 | C55 | 1.230713 |
| C55 | C57 | 1.500267 |
| C55 | H56 | 1.102932 |
| C57 | O60 | 1.413786 |
| C57 | H59 | 1.100985 |
| C57 | H58 | 1.092446 |
| O60 | H61 | 0.962253 |
| O62 | H63 | 0.965457 |
Solvation input
| CPCM Dielectric | -0.02884110Eh |
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 | -1704.90678540 | Eh |
| Nuclear Repulsion | 3859.35107203 | Eh |
| Electronic Energy | -5564.25785744 | Eh |
| One Electron Energy | -10050.03885240 | Eh |
| Two Electron Energy | 4485.78099496 | Eh |
| Potential Energy | -3344.59603427 | Eh |
| Kinetic Energy | 1639.68924887 | Eh |
| Virial Ratio | 2.03977433 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.44247 | 35.20804 | 3.76557 |
| y | -68.12459 | 68.53577 | 0.41117 |
| z | 38.61524 | -35.61263 | 3.00261 |
| μ [Debye] | 12.28618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1704.9067854 | Eh |
| Final Single Point Energy | -1704.9067854 | |
| CPCM Dielectric | -0.0288411 | Eh |
| Nuclear Repulsion | 3859.35107203 | Eh |
Report data
This HTML file
