GENERAL INFO
| Title: | C06 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200545 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H36ClN2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.286361 |
| Ru1 | P2 | 2.278103 |
| Ru1 | N6 | 2.147725 |
| Ru1 | C58 | 1.822354 |
| Ru1 | H62 | 1.598626 |
| P2 | C18 | 1.901488 |
| P2 | C31 | 1.900670 |
| P2 | C7 | 1.860407 |
| N3 | C45 | 1.502776 |
| N3 | C15 | 1.477493 |
| N3 | H44 | 1.022173 |
| O4 | C58 | 1.172135 |
| C5 | C10 | 1.392953 |
| C5 | C12 | 1.392142 |
| C5 | H59 | 1.092186 |
| N6 | C9 | 1.349809 |
| N6 | C14 | 1.344777 |
| C7 | C9 | 1.495780 |
| C7 | H61 | 1.104567 |
| C7 | H8 | 1.101320 |
| C9 | C10 | 1.395163 |
| C10 | H11 | 1.091374 |
| C12 | C14 | 1.394104 |
| C12 | H13 | 1.091619 |
| C14 | C15 | 1.496634 |
| C15 | H17 | 1.101301 |
| C15 | H16 | 1.100620 |
| C18 | C23 | 1.531213 |
| C18 | C19 | 1.528189 |
| C18 | C27 | 1.524693 |
| C19 | H21 | 1.102209 |
| C19 | H20 | 1.099784 |
| C19 | H22 | 1.098488 |
| C23 | H25 | 1.101899 |
| C23 | H24 | 1.100779 |
| C23 | H26 | 1.100369 |
| C27 | H29 | 1.102538 |
| C27 | H30 | 1.100592 |
| C27 | H28 | 1.098554 |
| C31 | C36 | 1.529527 |
| C31 | C32 | 1.528809 |
| C31 | C40 | 1.527569 |
| C32 | H34 | 1.101847 |
| C32 | H35 | 1.100390 |
| C32 | H33 | 1.098048 |
| C36 | H38 | 1.101829 |
| C36 | H37 | 1.099550 |
| C36 | H39 | 1.095577 |
| C40 | H42 | 1.101601 |
| C40 | H43 | 1.100257 |
| C40 | H41 | 1.098453 |
| C45 | C46 | 1.528357 |
| C45 | C50 | 1.522136 |
| C45 | C54 | 1.520638 |
| C46 | H47 | 1.100579 |
| C46 | H49 | 1.099034 |
| C46 | H48 | 1.098987 |
| C50 | H53 | 1.101112 |
| C50 | H52 | 1.099138 |
| C50 | H51 | 1.098435 |
| C54 | H55 | 1.100661 |
| C54 | H57 | 1.100427 |
| C54 | H56 | 1.098969 |
Solvation input
| CPCM Dielectric | -0.03066717Eh |
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 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1865.05402547 | Eh |
| Nuclear Repulsion | 3409.12568496 | Eh |
| Electronic Energy | -5274.17971043 | Eh |
| One Electron Energy | -9375.06525964 | Eh |
| Two Electron Energy | 4100.88554921 | Eh |
| Potential Energy | -3664.19118883 | Eh |
| Kinetic Energy | 1799.13716336 | Eh |
| Virial Ratio | 2.03663804 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.63772 | -32.04102 | -0.40331 |
| y | 40.02585 | -36.93261 | 3.09324 |
| z | -29.57640 | 26.11833 | -3.45807 |
| μ [Debye] | 11.83755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1865.05402547 | Eh |
| CPCM Dielectric | -0.03066717 | Eh |
| Nuclear Repulsion | 3409.12568496 | Eh |
Report data
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