GENERAL INFO
| Title: | /Orca 12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194879 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H37N2OPRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.319671 |
| Ru1 | N3 | 2.175310 |
| Ru1 | N6 | 2.147185 |
| Ru1 | H62 | 1.883397 |
| Ru1 | H59 | 1.877712 |
| Ru1 | C57 | 1.829885 |
| Ru1 | H61 | 1.601033 |
| P2 | C18 | 1.895016 |
| P2 | C31 | 1.888390 |
| P2 | C7 | 1.855564 |
| N3 | C44 | 1.472747 |
| N3 | C15 | 1.450125 |
| O4 | C57 | 1.165417 |
| C5 | C10 | 1.386474 |
| C5 | C12 | 1.385211 |
| C5 | H58 | 1.082822 |
| N6 | C9 | 1.342761 |
| N6 | C14 | 1.340616 |
| C7 | C9 | 1.493744 |
| C7 | H60 | 1.094791 |
| C7 | H8 | 1.091246 |
| C9 | C10 | 1.386596 |
| C10 | H11 | 1.081516 |
| C12 | C14 | 1.386256 |
| C12 | H13 | 1.082147 |
| C14 | C15 | 1.506368 |
| C15 | H17 | 1.103849 |
| C15 | H16 | 1.095600 |
| C18 | C23 | 1.531068 |
| C18 | C19 | 1.527167 |
| C18 | C27 | 1.524237 |
| C19 | H21 | 1.092196 |
| C19 | H20 | 1.090252 |
| C19 | H22 | 1.088232 |
| C23 | H25 | 1.091758 |
| C23 | H26 | 1.090505 |
| C23 | H24 | 1.090360 |
| C27 | H29 | 1.092839 |
| C27 | H30 | 1.090408 |
| C27 | H28 | 1.088386 |
| C31 | C32 | 1.528860 |
| C31 | C36 | 1.528351 |
| C31 | C40 | 1.526676 |
| C32 | H34 | 1.092332 |
| C32 | H35 | 1.090633 |
| C32 | H33 | 1.088201 |
| C36 | H38 | 1.092442 |
| C36 | H37 | 1.089858 |
| C36 | H39 | 1.085882 |
| C40 | H42 | 1.092102 |
| C40 | H43 | 1.090991 |
| C40 | H41 | 1.088801 |
| C44 | C45 | 1.536408 |
| C44 | C53 | 1.533926 |
| C44 | C49 | 1.523821 |
| C45 | H47 | 1.091683 |
| C45 | H46 | 1.090941 |
| C45 | H48 | 1.090238 |
| C49 | H52 | 1.091495 |
| C49 | H51 | 1.091452 |
| C49 | H50 | 1.089294 |
| C53 | H55 | 1.092785 |
| C53 | H54 | 1.092660 |
| C53 | H56 | 1.091945 |
Solvation input
| CPCM Dielectric | -0.02389022Eh |
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 | -1405.33516951 | Eh |
| Nuclear Repulsion | 3008.27958092 | Eh |
| Electronic Energy | -4413.61475043 | Eh |
| One Electron Energy | -7937.80940819 | Eh |
| Two Electron Energy | 3524.19465776 | Eh |
| Potential Energy | -2746.04388574 | Eh |
| Kinetic Energy | 1340.70871623 | Eh |
| Virial Ratio | 2.04820320 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.12297 | 22.17954 | 0.05657 |
| y | 52.76843 | -49.38546 | 3.38296 |
| z | 31.70470 | -28.46390 | 3.24080 |
| μ [Debye] | 11.90864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1405.33516951 | Eh |
| Final Single Point Energy | -1405.33516951 | |
| CPCM Dielectric | -0.02389022 | Eh |
| Nuclear Repulsion | 3008.27958092 | Eh |
Report data
This HTML file
