GENERAL INFO
| Title: | /Orca TS5C |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194830 |
| 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 | 2.242157 |
| Ru1 | C58 | 1.799760 |
| Ru1 | H60 | 1.613448 |
| P2 | C18 | 1.892165 |
| P2 | C31 | 1.889044 |
| P2 | C7 | 1.830497 |
| N3 | C45 | 1.481600 |
| N3 | C15 | 1.449701 |
| N3 | H44 | 1.016033 |
| O4 | C58 | 1.165632 |
| C5 | C12 | 1.381391 |
| C5 | C10 | 1.378727 |
| C5 | H59 | 1.082671 |
| N6 | C14 | 1.352350 |
| N6 | C9 | 1.349421 |
| C7 | C9 | 1.491601 |
| C7 | H61 | 1.094406 |
| C7 | H8 | 1.091365 |
| C9 | C10 | 1.389066 |
| C10 | H11 | 1.081468 |
| C12 | C14 | 1.386452 |
| C12 | H13 | 1.080033 |
| C14 | C15 | 1.490350 |
| C15 | H17 | 1.097028 |
| C15 | H16 | 1.092935 |
| C18 | C23 | 1.530743 |
| C18 | C19 | 1.527890 |
| C18 | C27 | 1.524157 |
| C19 | H21 | 1.092140 |
| C19 | H20 | 1.090730 |
| C19 | H22 | 1.088027 |
| C23 | H25 | 1.091769 |
| C23 | H26 | 1.090951 |
| C23 | H24 | 1.090446 |
| C27 | H29 | 1.092695 |
| C27 | H30 | 1.090690 |
| C27 | H28 | 1.088302 |
| C31 | C36 | 1.530441 |
| C31 | C32 | 1.528758 |
| C31 | C40 | 1.526782 |
| C32 | H34 | 1.092260 |
| C32 | H35 | 1.090486 |
| C32 | H33 | 1.087573 |
| C36 | H38 | 1.092091 |
| C36 | H37 | 1.089401 |
| C36 | H39 | 1.086119 |
| C40 | H42 | 1.092106 |
| C40 | H43 | 1.089426 |
| C40 | H41 | 1.088622 |
| C45 | C46 | 1.528064 |
| C45 | C54 | 1.523074 |
| C45 | C50 | 1.521294 |
| C46 | H47 | 1.092262 |
| C46 | H49 | 1.091632 |
| C46 | H48 | 1.091153 |
| C50 | H53 | 1.092058 |
| C50 | H51 | 1.090549 |
| C50 | H52 | 1.089761 |
| C54 | H55 | 1.090563 |
| C54 | H57 | 1.090490 |
| C54 | H56 | 1.090077 |
| O62 | H65 | 1.324730 |
| O62 | H63 | 0.963880 |
Solvation input
| CPCM Dielectric | -0.02359089Eh |
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 | -1481.75956315 | Eh |
| Nuclear Repulsion | 3118.85650376 | Eh |
| Electronic Energy | -4600.61606691 | Eh |
| One Electron Energy | -8263.29763485 | Eh |
| Two Electron Energy | 3662.68156794 | Eh |
| Potential Energy | -2898.82974302 | Eh |
| Kinetic Energy | 1417.07017987 | Eh |
| Virial Ratio | 2.04565009 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.19114 | 15.22744 | -1.96370 |
| y | -26.94994 | 28.40927 | 1.45932 |
| z | 73.85482 | -71.03087 | 2.82395 |
| μ [Debye] | 9.49708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1481.75956315 | Eh |
| Final Single Point Energy | -1481.75956315 | |
| CPCM Dielectric | -0.02359089 | Eh |
| Nuclear Repulsion | 3118.85650376 | Eh |
Report data
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