GENERAL INFO
| Title: | /Orca TS3B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194845 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O4PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.282340 |
| Ru1 | N3 | 2.213223 |
| Ru1 | N6 | 2.132260 |
| Ru1 | C57 | 1.823370 |
| Ru1 | H67 | 1.582487 |
| P2 | C18 | 1.893129 |
| P2 | C31 | 1.888731 |
| P2 | C7 | 1.855915 |
| N3 | C44 | 1.487378 |
| N3 | C15 | 1.463365 |
| O4 | C57 | 1.168782 |
| C5 | C10 | 1.386648 |
| C5 | C12 | 1.384094 |
| C5 | H58 | 1.082684 |
| N6 | C9 | 1.345692 |
| N6 | C14 | 1.340939 |
| C7 | C9 | 1.493675 |
| C7 | H68 | 1.094864 |
| C7 | H8 | 1.091453 |
| C9 | C10 | 1.385574 |
| C10 | H11 | 1.081530 |
| C12 | C14 | 1.387290 |
| C12 | H13 | 1.081964 |
| C14 | C15 | 1.502153 |
| C15 | H17 | 1.098099 |
| C15 | H16 | 1.093976 |
| C18 | C23 | 1.531142 |
| C18 | C19 | 1.528197 |
| C18 | C27 | 1.523462 |
| C19 | H21 | 1.092565 |
| C19 | H20 | 1.089507 |
| C19 | H22 | 1.088557 |
| C23 | H25 | 1.092267 |
| C23 | H24 | 1.090538 |
| C23 | H26 | 1.089213 |
| C27 | H29 | 1.093146 |
| C27 | H30 | 1.090692 |
| C27 | H28 | 1.088570 |
| C31 | C32 | 1.528776 |
| C31 | C36 | 1.528477 |
| C31 | C40 | 1.526500 |
| C32 | H34 | 1.092480 |
| C32 | H35 | 1.090799 |
| C32 | H33 | 1.088409 |
| C36 | H38 | 1.092513 |
| C36 | H37 | 1.089827 |
| C36 | H39 | 1.085984 |
| C40 | H42 | 1.092268 |
| C40 | H43 | 1.090705 |
| C40 | H41 | 1.088738 |
| C44 | C45 | 1.535292 |
| C44 | C53 | 1.527803 |
| C44 | C49 | 1.523721 |
| C45 | H47 | 1.090939 |
| C45 | H46 | 1.090687 |
| C45 | H48 | 1.090085 |
| C49 | H52 | 1.091820 |
| C49 | H51 | 1.090970 |
| C49 | H50 | 1.088855 |
| C53 | H54 | 1.092145 |
| C53 | H55 | 1.091871 |
| C53 | H56 | 1.091246 |
| O59 | C60 | 1.218889 |
| C60 | C62 | 1.495201 |
| C60 | H61 | 1.105418 |
| C62 | O65 | 1.397333 |
| C62 | H63 | 1.098644 |
| C62 | H64 | 1.096571 |
| O65 | H66 | 0.979527 |
| O69 | H71 | 1.093517 |
| O69 | H70 | 0.963669 |
Solvation input
| CPCM Dielectric | -0.02154385Eh |
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 | -1709.71517282 | Eh |
| Nuclear Repulsion | 4047.39699263 | Eh |
| Electronic Energy | -5757.11216545 | Eh |
| One Electron Energy | -10429.59848439 | Eh |
| Two Electron Energy | 4672.48631894 | Eh |
| Potential Energy | -3354.08890341 | Eh |
| Kinetic Energy | 1644.37373059 | Eh |
| Virial Ratio | 2.03973637 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.01579 | 6.48105 | -2.53473 |
| y | 21.43213 | -18.32326 | 3.10888 |
| z | 27.91192 | -25.62442 | 2.28750 |
| μ [Debye] | 11.73712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1709.71517282 | Eh |
| CPCM Dielectric | -0.02154385 | Eh |
| Nuclear Repulsion | 4047.39699263 | Eh |
Report data
This HTML file
