GENERAL INFO
| Title: | /Orca TS2F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194849 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.336421 |
| Ru1 | C63 | 2.301416 |
| Ru1 | O62 | 2.227930 |
| Ru1 | C58 | 1.788957 |
| Ru1 | H64 | 1.708769 |
| Ru1 | H60 | 1.608486 |
| P2 | C31 | 1.886237 |
| P2 | C18 | 1.883904 |
| P2 | C7 | 1.827621 |
| N3 | C45 | 1.481040 |
| N3 | C15 | 1.448388 |
| N3 | H44 | 1.015975 |
| O4 | C58 | 1.168382 |
| C5 | C12 | 1.380683 |
| C5 | C10 | 1.378690 |
| C5 | H59 | 1.082699 |
| N6 | C14 | 1.350346 |
| N6 | C9 | 1.348309 |
| C7 | C9 | 1.492169 |
| C7 | H61 | 1.094541 |
| C7 | H8 | 1.091360 |
| C9 | C10 | 1.389821 |
| C10 | H11 | 1.081635 |
| C12 | C14 | 1.386957 |
| C12 | H13 | 1.080491 |
| C14 | C15 | 1.492461 |
| C15 | H17 | 1.097876 |
| C15 | H16 | 1.093189 |
| C18 | C23 | 1.530871 |
| C18 | C19 | 1.528824 |
| C18 | C27 | 1.523462 |
| C19 | H21 | 1.092467 |
| C19 | H20 | 1.090900 |
| C19 | H22 | 1.088670 |
| C23 | H25 | 1.092165 |
| C23 | H24 | 1.090749 |
| C23 | H26 | 1.090188 |
| C27 | H29 | 1.092809 |
| C27 | H30 | 1.090934 |
| C27 | H28 | 1.088677 |
| C31 | C36 | 1.529573 |
| C31 | C32 | 1.529262 |
| C31 | C40 | 1.526427 |
| C32 | H34 | 1.092231 |
| C32 | H35 | 1.090582 |
| C32 | H33 | 1.087434 |
| C36 | H38 | 1.092219 |
| C36 | H37 | 1.089501 |
| C36 | H39 | 1.086373 |
| C40 | H42 | 1.092170 |
| C40 | H43 | 1.089421 |
| C40 | H41 | 1.088873 |
| C45 | C46 | 1.529138 |
| C45 | C54 | 1.522447 |
| C45 | C50 | 1.521255 |
| C46 | H47 | 1.091710 |
| C46 | H49 | 1.091639 |
| C46 | H48 | 1.090618 |
| C50 | H53 | 1.091896 |
| C50 | H51 | 1.090321 |
| C50 | H52 | 1.089642 |
| C54 | H55 | 1.091078 |
| C54 | H57 | 1.090348 |
| C54 | H56 | 1.089996 |
| O62 | C63 | 1.289439 |
| C63 | C66 | 1.514536 |
| C63 | H65 | 1.103307 |
| C66 | O69 | 1.408350 |
| C66 | H68 | 1.096779 |
| C66 | H67 | 1.094552 |
| O69 | H70 | 0.967788 |
Solvation input
| CPCM Dielectric | -0.02503645Eh |
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 | -1634.43079177 | Eh |
| Nuclear Repulsion | 3691.87424951 | Eh |
| Electronic Energy | -5326.30504128 | Eh |
| One Electron Energy | -9614.59449086 | Eh |
| Two Electron Energy | 4288.28944958 | Eh |
| Potential Energy | -3203.72077359 | Eh |
| Kinetic Energy | 1569.28998182 | Eh |
| Virial Ratio | 2.04150973 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.53141 | 24.66941 | -2.86200 |
| y | -12.17599 | 13.53819 | 1.36220 |
| z | 63.93439 | -61.92170 | 2.01268 |
| μ [Debye] | 9.54361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1634.43079177 | Eh |
| Final Single Point Energy | -1634.43079177 | |
| CPCM Dielectric | -0.02503645 | Eh |
| Nuclear Repulsion | 3691.87424951 | Eh |
Report data
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