GENERAL INFO
| Title: | /Orca TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217010 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.275495 |
| Ru1 | N6 | 2.142071 |
| Ru1 | C51 | 1.821829 |
| Ru1 | H57 | 1.792772 |
| Ru1 | H53 | 1.655592 |
| P2 | C18 | 1.907755 |
| P2 | C31 | 1.900915 |
| P2 | C7 | 1.853256 |
| N3 | C63 | 1.486892 |
| N3 | C44 | 1.486251 |
| N3 | C15 | 1.479710 |
| O4 | C51 | 1.175576 |
| C5 | C12 | 1.393272 |
| C5 | C10 | 1.391866 |
| C5 | H52 | 1.092195 |
| N6 | C9 | 1.349099 |
| N6 | C14 | 1.344225 |
| C7 | C9 | 1.494471 |
| C7 | H54 | 1.105566 |
| C7 | H8 | 1.100771 |
| C9 | C10 | 1.395942 |
| C10 | H11 | 1.091376 |
| C12 | C14 | 1.393264 |
| C12 | H13 | 1.091423 |
| C14 | C15 | 1.499833 |
| C15 | H17 | 1.103559 |
| C15 | H16 | 1.103385 |
| C18 | C23 | 1.530598 |
| C18 | C19 | 1.527548 |
| C18 | C27 | 1.526039 |
| C19 | H20 | 1.101855 |
| C19 | H22 | 1.099331 |
| C19 | H21 | 1.098799 |
| C23 | H25 | 1.101625 |
| C23 | H24 | 1.100452 |
| C23 | H26 | 1.100260 |
| C27 | H29 | 1.102314 |
| C27 | H30 | 1.100315 |
| C27 | H28 | 1.098017 |
| C31 | C36 | 1.528469 |
| C31 | C32 | 1.528461 |
| C31 | C40 | 1.526954 |
| C32 | H34 | 1.102302 |
| C32 | H35 | 1.101486 |
| C32 | H33 | 1.099364 |
| C36 | H38 | 1.102109 |
| C36 | H37 | 1.099527 |
| C36 | H39 | 1.095910 |
| C40 | H42 | 1.101907 |
| C40 | H43 | 1.100416 |
| C40 | H41 | 1.098652 |
| C44 | C45 | 1.512439 |
| C44 | H50 | 1.100511 |
| C44 | H49 | 1.099580 |
| C45 | H48 | 1.099975 |
| C45 | H46 | 1.099481 |
| C45 | H47 | 1.098453 |
| O55 | C56 | 1.240572 |
| C56 | C58 | 1.511356 |
| C56 | H62 | 1.125311 |
| C58 | H60 | 1.103217 |
| C58 | H61 | 1.099067 |
| C58 | H59 | 1.098374 |
| C63 | C66 | 1.505099 |
| C63 | H65 | 1.107455 |
| C63 | H64 | 1.100466 |
| C66 | H69 | 1.099335 |
| C66 | H68 | 1.098793 |
| C66 | H67 | 1.098586 |
Solvation input
| CPCM Dielectric | -0.02295398Eh |
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 | -1559.17699088 | Eh |
| Nuclear Repulsion | 3614.06340291 | Eh |
| Electronic Energy | -5173.24039379 | Eh |
| One Electron Energy | -9356.57591803 | Eh |
| Two Electron Energy | 4183.33552424 | Eh |
| Potential Energy | -3052.59602120 | Eh |
| Kinetic Energy | 1493.41903032 | Eh |
| Virial Ratio | 2.04403182 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.24577 | 15.74082 | -0.50494 |
| y | 40.79727 | -41.53105 | -0.73378 |
| z | 14.91936 | -12.21122 | 2.70814 |
| μ [Debye] | 7.24632 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1559.17699088 | Eh |
| CPCM Dielectric | -0.02295398 | Eh |
| Nuclear Repulsion | 3614.06340291 | Eh |
Report data
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