GENERAL INFO
| Title: | /Orca 6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217019 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H36N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.299429 |
| Ru1 | P2 | 2.271557 |
| Ru1 | N6 | 2.101366 |
| Ru1 | C51 | 1.833696 |
| Ru1 | H53 | 1.619247 |
| P2 | C18 | 1.901891 |
| P2 | C31 | 1.901646 |
| P2 | C7 | 1.862133 |
| N3 | C44 | 1.486689 |
| N3 | C15 | 1.479513 |
| N3 | C55 | 1.479233 |
| O4 | C51 | 1.180744 |
| C5 | C10 | 1.407927 |
| C5 | C12 | 1.403314 |
| C5 | H52 | 1.091416 |
| N6 | C14 | 1.373274 |
| N6 | C9 | 1.372182 |
| C7 | C9 | 1.495872 |
| C7 | H54 | 1.105010 |
| C7 | H8 | 1.101572 |
| C9 | C10 | 1.384342 |
| C10 | H11 | 1.092810 |
| C12 | C14 | 1.383950 |
| C12 | H13 | 1.093063 |
| C14 | C15 | 1.493260 |
| C15 | H16 | 1.105110 |
| C15 | H17 | 1.104831 |
| C18 | C23 | 1.530442 |
| C18 | C19 | 1.527419 |
| C18 | C27 | 1.524118 |
| C19 | H21 | 1.101908 |
| C19 | H20 | 1.100271 |
| C19 | H22 | 1.098835 |
| C23 | H25 | 1.101640 |
| C23 | H26 | 1.101203 |
| C23 | H24 | 1.100224 |
| C27 | H29 | 1.102585 |
| C27 | H30 | 1.100709 |
| C27 | H28 | 1.098898 |
| C31 | C32 | 1.530955 |
| C31 | C36 | 1.528300 |
| C31 | C40 | 1.526317 |
| C32 | H34 | 1.102324 |
| C32 | H35 | 1.101931 |
| C32 | H33 | 1.100114 |
| C36 | H38 | 1.102271 |
| C36 | H37 | 1.099450 |
| C36 | H39 | 1.096189 |
| C40 | H42 | 1.101975 |
| C40 | H43 | 1.100361 |
| C40 | H41 | 1.099166 |
| C44 | C45 | 1.513906 |
| C44 | H50 | 1.101937 |
| C44 | H49 | 1.101708 |
| C45 | H48 | 1.099569 |
| C45 | H46 | 1.098837 |
| C45 | H47 | 1.098353 |
| C55 | C58 | 1.507590 |
| C55 | H56 | 1.106650 |
| C55 | H57 | 1.101576 |
| C58 | H61 | 1.099094 |
| C58 | H59 | 1.098989 |
| C58 | H60 | 1.098457 |
Solvation input
| CPCM Dielectric | -0.02189975Eh |
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 | -1404.72799368 | Eh |
| Nuclear Repulsion | 2970.01758981 | Eh |
| Electronic Energy | -4374.74558348 | Eh |
| One Electron Energy | -7861.51974779 | Eh |
| Two Electron Energy | 3486.77416430 | Eh |
| Potential Energy | -2744.25329527 | Eh |
| Kinetic Energy | 1339.52530159 | Eh |
| Virial Ratio | 2.04867597 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.93668 | 18.51493 | -2.42175 |
| y | 42.02054 | -42.27926 | -0.25872 |
| z | 30.78459 | -28.64609 | 2.13850 |
| μ [Debye] | 8.23832 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1404.72799368 | Eh |
| CPCM Dielectric | -0.02189975 | Eh |
| Nuclear Repulsion | 2970.01758981 | Eh |
| <S^2> | 0.766 | (expected value: 0.75) |
Report data
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