GENERAL INFO
| Title: | C12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200539 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C30H26Cl2N3PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl43 | 2.479191 |
| Ru1 | Cl42 | 2.462210 |
| Ru1 | P2 | 2.308031 |
| Ru1 | N4 | 2.143892 |
| Ru1 | N44 | 2.070876 |
| Ru1 | N3 | 2.000901 |
| P2 | C54 | 1.848828 |
| P2 | C30 | 1.843136 |
| P2 | C15 | 1.838671 |
| N3 | C14 | 1.348404 |
| N3 | C13 | 1.343611 |
| N4 | C17 | 1.482140 |
| N4 | C6 | 1.474649 |
| N4 | H41 | 1.026119 |
| C5 | C19 | 1.399352 |
| C5 | C13 | 1.391073 |
| C5 | H21 | 1.091327 |
| C6 | C55 | 1.508129 |
| C6 | H8 | 1.104040 |
| C6 | H7 | 1.103067 |
| C9 | C15 | 1.403031 |
| C9 | C26 | 1.390928 |
| C9 | H10 | 1.094432 |
| C11 | C15 | 1.398592 |
| C11 | C28 | 1.397595 |
| C11 | H12 | 1.093762 |
| C13 | C17 | 1.503912 |
| C14 | C47 | 1.466795 |
| C14 | C22 | 1.398083 |
| H16 | C17 | 1.101707 |
| C17 | H18 | 1.102531 |
| C19 | C22 | 1.392773 |
| C19 | H20 | 1.091522 |
| C22 | H23 | 1.090877 |
| C24 | C26 | 1.397232 |
| C24 | C28 | 1.392902 |
| C24 | H25 | 1.092837 |
| C26 | H27 | 1.092877 |
| C28 | H29 | 1.092961 |
| C30 | C33 | 1.403421 |
| C30 | C31 | 1.402107 |
| C31 | C35 | 1.394874 |
| C31 | H32 | 1.094847 |
| C33 | C37 | 1.394221 |
| C33 | H34 | 1.093977 |
| C35 | C39 | 1.394888 |
| C35 | H36 | 1.093015 |
| C37 | C39 | 1.395538 |
| C37 | H38 | 1.092946 |
| C39 | H40 | 1.092934 |
| N44 | C47 | 1.377084 |
| N44 | C46 | 1.345787 |
| C45 | C48 | 1.394844 |
| C45 | C46 | 1.387816 |
| C45 | H50 | 1.091026 |
| C46 | H53 | 1.092400 |
| C47 | C51 | 1.395862 |
| C48 | C51 | 1.389808 |
| C48 | H49 | 1.091252 |
| C51 | H52 | 1.091068 |
| C54 | C55 | 1.417620 |
| C54 | C56 | 1.400230 |
| C55 | C57 | 1.399940 |
| C56 | C58 | 1.394683 |
| C56 | H60 | 1.092833 |
| C57 | C59 | 1.393814 |
| C57 | H61 | 1.093955 |
| C58 | C59 | 1.390946 |
| C58 | H62 | 1.092608 |
| C59 | H63 | 1.092473 |
Solvation input
| CPCM Dielectric | -0.04685332Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2679.93317891 | Eh |
| Nuclear Repulsion | 5185.32700024 | Eh |
| Electronic Energy | -7865.26017915 | Eh |
| One Electron Energy | -14037.00417227 | Eh |
| Two Electron Energy | 6171.74399312 | Eh |
| Potential Energy | -5292.21684932 | Eh |
| Kinetic Energy | 2612.28367041 | Eh |
| Virial Ratio | 2.02589669 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.36846 | -72.06180 | -1.69333 |
| y | 16.12474 | -16.05354 | 0.07120 |
| z | 0.08137 | -0.22933 | -0.14796 |
| μ [Debye] | 4.32430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2679.93317891 | Eh |
| Final Single Point Energy | -2679.93317891 | |
| CPCM Dielectric | -0.04685332 | Eh |
| Nuclear Repulsion | 5185.32700024 | Eh |
Report data
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