GENERAL INFO
| Title: | 17 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195070 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C23H35N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.278204 |
| Ru1 | P2 | 2.248907 |
| Ru1 | N6 | 2.148092 |
| Ru1 | C48 | 1.824237 |
| Ru1 | H50 | 1.718948 |
| Ru1 | H52 | 1.705844 |
| P2 | C18 | 1.898900 |
| P2 | C31 | 1.893439 |
| P2 | C7 | 1.855641 |
| N3 | C15 | 1.473527 |
| N3 | C45 | 1.468738 |
| N3 | H44 | 1.015455 |
| O4 | C48 | 1.168210 |
| C5 | C12 | 1.385538 |
| C5 | C10 | 1.384641 |
| C5 | H49 | 1.082197 |
| N6 | C9 | 1.344816 |
| N6 | C14 | 1.341379 |
| C7 | C9 | 1.492416 |
| C7 | H51 | 1.094877 |
| C7 | H8 | 1.091710 |
| C9 | C10 | 1.387314 |
| C10 | H11 | 1.081625 |
| C12 | C14 | 1.383613 |
| C12 | H13 | 1.081493 |
| C14 | C15 | 1.493362 |
| C15 | H17 | 1.095206 |
| C15 | H16 | 1.094063 |
| C18 | C23 | 1.530719 |
| C18 | C19 | 1.527450 |
| C18 | C27 | 1.524532 |
| C19 | H21 | 1.092454 |
| C19 | H20 | 1.090074 |
| C19 | H22 | 1.088565 |
| C23 | H25 | 1.092046 |
| C23 | H24 | 1.090792 |
| C23 | H26 | 1.090226 |
| C27 | H29 | 1.093068 |
| C27 | H30 | 1.090742 |
| C27 | H28 | 1.088306 |
| C31 | C36 | 1.529110 |
| C31 | C32 | 1.528053 |
| C31 | C40 | 1.526976 |
| C32 | H34 | 1.092843 |
| C32 | H35 | 1.090222 |
| C32 | H33 | 1.087894 |
| C36 | H38 | 1.092570 |
| C36 | H37 | 1.089918 |
| C36 | H39 | 1.085720 |
| C40 | H42 | 1.092377 |
| C40 | H43 | 1.090242 |
| C40 | H41 | 1.088374 |
| C45 | C53 | 1.498906 |
| C45 | H46 | 1.099247 |
| C45 | H47 | 1.090964 |
| C53 | C55 | 1.392797 |
| C53 | C54 | 1.392458 |
| C54 | C56 | 1.385996 |
| C54 | H59 | 1.084173 |
| C55 | C57 | 1.386982 |
| C55 | H60 | 1.083468 |
| C56 | C58 | 1.387333 |
| C56 | H61 | 1.082840 |
| C57 | C58 | 1.387010 |
| C57 | H62 | 1.082801 |
| C58 | H63 | 1.082634 |
Solvation input
| CPCM Dielectric | -0.03748385Eh |
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 | -1518.50483480 | Eh |
| Nuclear Repulsion | 3317.94311504 | Eh |
| Electronic Energy | -4836.44794984 | Eh |
| One Electron Energy | -8708.92043782 | Eh |
| Two Electron Energy | 3872.47248798 | Eh |
| Potential Energy | -2972.09689918 | Eh |
| Kinetic Energy | 1453.59206438 | Eh |
| Virial Ratio | 2.04465680 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.90916 | 2.44942 | -2.45974 |
| y | 40.89105 | -41.20471 | -0.31366 |
| z | 6.18592 | -3.24685 | 2.93906 |
| μ [Debye] | 9.77413 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1518.5048348 | Eh |
| CPCM Dielectric | -0.03748385 | Eh |
| Nuclear Repulsion | 3317.94311504 | Eh |
Report data
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