GENERAL INFO
| Title: | /Orca TS1D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194857 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H39N2O2PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.303920 |
| Ru1 | N3 | 2.297671 |
| Ru1 | N6 | 2.148020 |
| Ru1 | H62 | 1.919184 |
| Ru1 | C58 | 1.826103 |
| Ru1 | H60 | 1.594303 |
| P2 | C31 | 1.909604 |
| P2 | C18 | 1.893402 |
| P2 | C7 | 1.814516 |
| N3 | C45 | 1.506818 |
| N3 | C15 | 1.478542 |
| N3 | H44 | 1.018905 |
| O4 | C58 | 1.166218 |
| C5 | C12 | 1.391945 |
| C5 | C10 | 1.378418 |
| C5 | H59 | 1.082970 |
| N6 | C9 | 1.357893 |
| N6 | C14 | 1.338107 |
| C7 | C9 | 1.450736 |
| C7 | H8 | 1.314093 |
| C7 | H63 | 1.088839 |
| H8 | O65 | 1.339365 |
| C9 | C10 | 1.399451 |
| C10 | H11 | 1.081767 |
| C12 | C14 | 1.382253 |
| C12 | H13 | 1.081026 |
| C14 | C15 | 1.494885 |
| C15 | H16 | 1.093105 |
| C15 | H17 | 1.091858 |
| C18 | C19 | 1.528594 |
| C18 | C23 | 1.526485 |
| C18 | C27 | 1.525395 |
| C19 | H21 | 1.092471 |
| C19 | H22 | 1.087820 |
| C19 | H20 | 1.087592 |
| C23 | H25 | 1.092446 |
| C23 | H24 | 1.088970 |
| C23 | H26 | 1.088893 |
| C27 | H29 | 1.092747 |
| C27 | H30 | 1.090093 |
| C27 | H28 | 1.088296 |
| C31 | C32 | 1.530755 |
| C31 | C36 | 1.529891 |
| C31 | C40 | 1.524903 |
| C32 | H34 | 1.092480 |
| C32 | H35 | 1.090047 |
| C32 | H33 | 1.086674 |
| C36 | H38 | 1.092600 |
| C36 | H37 | 1.090454 |
| C36 | H39 | 1.084383 |
| C40 | H42 | 1.092778 |
| C40 | H43 | 1.092197 |
| C40 | H41 | 1.089281 |
| C45 | C46 | 1.526684 |
| C45 | C50 | 1.519815 |
| C45 | C54 | 1.517883 |
| C46 | H47 | 1.091359 |
| C46 | H48 | 1.089310 |
| C46 | H49 | 1.089283 |
| C50 | H53 | 1.091818 |
| C50 | H52 | 1.089068 |
| C50 | H51 | 1.088753 |
| C54 | H55 | 1.090050 |
| C54 | H56 | 1.089715 |
| C54 | H57 | 1.088631 |
| H64 | O65 | 0.962437 |
Solvation input
| CPCM Dielectric | -0.02381629Eh |
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 | -1481.76075062 | Eh |
| Nuclear Repulsion | 3245.16472423 | Eh |
| Electronic Energy | -4726.92547485 | Eh |
| One Electron Energy | -8516.23366370 | Eh |
| Two Electron Energy | 3789.30818885 | Eh |
| Potential Energy | -2898.74529506 | Eh |
| Kinetic Energy | 1416.98454444 | Eh |
| Virial Ratio | 2.04571412 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.83210 | 22.93302 | -1.89908 |
| y | 42.04862 | -42.82563 | -0.77701 |
| z | 15.73595 | -16.39950 | -0.66356 |
| μ [Debye] | 5.48142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1481.76075062 | Eh |
| Final Single Point Energy | -1481.76075062 | |
| CPCM Dielectric | -0.02381629 | Eh |
| Nuclear Repulsion | 3245.16472423 | Eh |
Report data
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