GENERAL INFO
| Title: | /Orca TS3A |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217004 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H43N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Ru61 | 2.309487 |
| P1 | C17 | 1.907975 |
| P1 | C30 | 1.901495 |
| P1 | C6 | 1.826302 |
| N2 | C43 | 1.491124 |
| N2 | C54 | 1.480792 |
| N2 | C14 | 1.478201 |
| O3 | C50 | 1.170366 |
| C4 | C11 | 1.401678 |
| C4 | C9 | 1.384726 |
| C4 | H51 | 1.092760 |
| N5 | Ru61 | 2.147910 |
| N5 | C8 | 1.359691 |
| N5 | C13 | 1.345584 |
| C6 | C8 | 1.455215 |
| C6 | H53 | 1.297963 |
| C6 | H7 | 1.099954 |
| C8 | C9 | 1.409517 |
| C9 | H10 | 1.091781 |
| C11 | C13 | 1.388941 |
| C11 | H12 | 1.091104 |
| C13 | C14 | 1.496580 |
| C14 | H15 | 1.103575 |
| C14 | H16 | 1.101528 |
| C17 | C22 | 1.530260 |
| C17 | C18 | 1.527809 |
| C17 | C26 | 1.526885 |
| C18 | H20 | 1.101971 |
| C18 | H19 | 1.100210 |
| C18 | H21 | 1.097261 |
| C22 | H24 | 1.101579 |
| C22 | H25 | 1.099884 |
| C22 | H23 | 1.099444 |
| C26 | H28 | 1.102272 |
| C26 | H29 | 1.100620 |
| C26 | H27 | 1.097610 |
| C30 | C31 | 1.529803 |
| C30 | C35 | 1.528714 |
| C30 | C39 | 1.527412 |
| C31 | H33 | 1.102263 |
| C31 | H32 | 1.099884 |
| C31 | H34 | 1.098796 |
| C35 | H37 | 1.101998 |
| C35 | H36 | 1.099386 |
| C35 | H38 | 1.097707 |
| C39 | H41 | 1.101729 |
| C39 | H42 | 1.100295 |
| C39 | H40 | 1.097555 |
| C43 | C44 | 1.512835 |
| C43 | H49 | 1.100691 |
| C43 | H48 | 1.100262 |
| C44 | H47 | 1.099345 |
| C44 | H45 | 1.098879 |
| C44 | H46 | 1.098740 |
| C50 | Ru61 | 1.832712 |
| H52 | Ru61 | 1.614135 |
| C54 | C57 | 1.507107 |
| C54 | H55 | 1.106061 |
| C54 | H56 | 1.100969 |
| C57 | H58 | 1.099071 |
| C57 | H60 | 1.098709 |
| C57 | H59 | 1.097850 |
| Ru61 | H62 | 1.857422 |
| O64 | C65 | 1.371526 |
| C65 | C68 | 1.517399 |
| C65 | H66 | 1.124341 |
| C65 | H67 | 1.120982 |
| C68 | H69 | 1.102159 |
| C68 | H70 | 1.101804 |
| C68 | H71 | 1.100931 |
Solvation input
| CPCM Dielectric | -0.02071785Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| Ru | 2.0700 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.34847105 | Eh |
| Nuclear Repulsion | 3667.52717592 | Eh |
| Electronic Energy | -5227.87564697 | Eh |
| One Electron Energy | -9464.57025414 | Eh |
| Two Electron Energy | 4236.69460717 | Eh |
| Potential Energy | -3054.96706862 | Eh |
| Kinetic Energy | 1494.61859757 | Eh |
| Virial Ratio | 2.04397769 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.75171 | 47.63044 | 0.87872 |
| y | 38.45421 | -40.23676 | -1.78254 |
| z | 32.93161 | -30.57561 | 2.35600 |
| μ [Debye] | 7.83450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.34847105 | Eh |
| CPCM Dielectric | -0.02071785 | Eh |
| Nuclear Repulsion | 3667.52717592 | Eh |
Report data
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