GENERAL INFO
| Title: | /Orca 10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217015 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C24H44NOP2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P3 | 2.353640 |
| Ru1 | P2 | 2.347752 |
| Ru1 | N6 | 2.196562 |
| Ru1 | C70 | 1.823580 |
| Ru1 | H72 | 1.561719 |
| P2 | C18 | 1.891178 |
| P2 | C31 | 1.886233 |
| P2 | C7 | 1.850076 |
| P3 | C44 | 1.887935 |
| P3 | C57 | 1.885582 |
| P3 | C15 | 1.849492 |
| O4 | C70 | 1.169200 |
| C5 | C12 | 1.389988 |
| C5 | C10 | 1.389745 |
| C5 | H71 | 1.091842 |
| N6 | C14 | 1.357160 |
| N6 | C9 | 1.356747 |
| C7 | C9 | 1.497355 |
| C7 | H73 | 1.104237 |
| C7 | H8 | 1.101554 |
| C9 | C10 | 1.395167 |
| C10 | H11 | 1.090972 |
| C12 | C14 | 1.394378 |
| C12 | H13 | 1.091043 |
| C14 | C15 | 1.497104 |
| C15 | H17 | 1.103325 |
| C15 | H16 | 1.101205 |
| C18 | C23 | 1.530455 |
| C18 | C19 | 1.529304 |
| C18 | C27 | 1.522739 |
| C19 | H20 | 1.102330 |
| C19 | H21 | 1.101118 |
| C19 | H22 | 1.097301 |
| C23 | H26 | 1.102362 |
| C23 | H25 | 1.100964 |
| C23 | H24 | 1.100103 |
| C27 | H29 | 1.101953 |
| C27 | H30 | 1.100372 |
| C27 | H28 | 1.098458 |
| C31 | C32 | 1.529479 |
| C31 | C36 | 1.528404 |
| C31 | C40 | 1.526249 |
| C32 | H34 | 1.101143 |
| C32 | H35 | 1.100881 |
| C32 | H33 | 1.098945 |
| C36 | H38 | 1.101337 |
| C36 | H37 | 1.099192 |
| C36 | H39 | 1.096979 |
| C40 | H42 | 1.101008 |
| C40 | H43 | 1.100498 |
| C40 | H41 | 1.098853 |
| C44 | C49 | 1.531374 |
| C44 | C45 | 1.526064 |
| C44 | C53 | 1.525961 |
| C45 | H47 | 1.101586 |
| C45 | H46 | 1.099485 |
| C45 | H48 | 1.096880 |
| C49 | H50 | 1.101875 |
| C49 | H52 | 1.101840 |
| C49 | H51 | 1.101110 |
| C53 | H55 | 1.101168 |
| C53 | H56 | 1.100131 |
| C53 | H54 | 1.098747 |
| C57 | C66 | 1.530186 |
| C57 | C62 | 1.528210 |
| C57 | C58 | 1.524387 |
| C58 | H60 | 1.101600 |
| C58 | H61 | 1.100510 |
| C58 | H59 | 1.098714 |
| C62 | H64 | 1.101138 |
| C62 | H63 | 1.100037 |
| C62 | H65 | 1.098457 |
| C66 | H69 | 1.101118 |
| C66 | H68 | 1.100991 |
| C66 | H67 | 1.100149 |
Solvation input
| CPCM Dielectric | -0.06397034Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| O | 2.2940 |
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1848.48925462 | Eh |
| Nuclear Repulsion | 3973.53817575 | Eh |
| Electronic Energy | -5822.02743037 | Eh |
| One Electron Energy | -10443.24737526 | Eh |
| Two Electron Energy | 4621.21994489 | Eh |
| Potential Energy | -3630.67605019 | Eh |
| Kinetic Energy | 1782.18679557 | Eh |
| Virial Ratio | 2.03720287 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.61508 | 10.12926 | -0.48582 |
| y | -8.96712 | 7.84558 | -1.12154 |
| z | 21.80861 | -18.88448 | 2.92413 |
| μ [Debye] | 8.05570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1848.48925462 | Eh |
| CPCM Dielectric | -0.06397034 | Eh |
| Nuclear Repulsion | 3973.53817575 | Eh |
Report data
This HTML file
