GENERAL INFO
| Title: | C66 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200485 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C23H29Cl2N2OPRuS |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.471462 |
| Ru1 | Cl3 | 2.467971 |
| Ru1 | P4 | 2.279686 |
| Ru1 | S52 | 2.240862 |
| Ru1 | N28 | 2.218586 |
| Ru1 | N5 | 2.183654 |
| P4 | C40 | 1.845145 |
| P4 | C7 | 1.843123 |
| P4 | C17 | 1.837225 |
| N5 | C37 | 1.472025 |
| N5 | C34 | 1.470172 |
| N5 | H6 | 1.025998 |
| C7 | C16 | 1.413686 |
| C7 | C8 | 1.401162 |
| C8 | C10 | 1.393944 |
| C8 | H9 | 1.092463 |
| C10 | C12 | 1.391887 |
| C10 | H11 | 1.092571 |
| C12 | C14 | 1.393272 |
| C12 | H13 | 1.092507 |
| C14 | C16 | 1.400042 |
| C14 | H15 | 1.093826 |
| C16 | C37 | 1.504105 |
| C17 | C18 | 1.405142 |
| C17 | C26 | 1.400554 |
| C18 | C20 | 1.393155 |
| C18 | H19 | 1.092303 |
| C20 | C22 | 1.396116 |
| C20 | H21 | 1.093039 |
| C22 | C24 | 1.393968 |
| C22 | H23 | 1.092937 |
| C24 | C26 | 1.395269 |
| C24 | H25 | 1.092894 |
| C26 | H27 | 1.092108 |
| N28 | C31 | 1.469553 |
| N28 | H29 | 1.023023 |
| N28 | H30 | 1.020210 |
| C31 | C34 | 1.507616 |
| C31 | H32 | 1.101272 |
| C31 | H35 | 1.100670 |
| H33 | C34 | 1.103332 |
| C34 | H36 | 1.100624 |
| C37 | H39 | 1.103870 |
| C37 | H38 | 1.102926 |
| C40 | C42 | 1.404001 |
| C40 | C41 | 1.402549 |
| C41 | C43 | 1.395783 |
| C41 | H46 | 1.092896 |
| C42 | C44 | 1.393717 |
| C42 | H47 | 1.092991 |
| C43 | C45 | 1.393747 |
| C43 | H48 | 1.093026 |
| C44 | C45 | 1.395519 |
| C44 | H49 | 1.093217 |
| C45 | H50 | 1.093072 |
| C51 | S52 | 1.799571 |
| C51 | H57 | 1.097657 |
| C51 | H55 | 1.096740 |
| C51 | H56 | 1.096261 |
| S52 | C54 | 1.803679 |
| S52 | O53 | 1.505180 |
| C54 | H60 | 1.097510 |
| C54 | H59 | 1.097174 |
| C54 | H58 | 1.097068 |
Solvation input
| CPCM Dielectric | -0.03967628Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| N | 1.8900 |
| H | 1.2000 |
| C | 1.8500 |
| S | 2.4900 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2833.60747658 | Eh |
| Nuclear Repulsion | 4655.20551857 | Eh |
| Electronic Energy | -7488.81299514 | Eh |
| One Electron Energy | -13201.82001201 | Eh |
| Two Electron Energy | 5713.00701687 | Eh |
| Potential Energy | -5599.57107691 | Eh |
| Kinetic Energy | 2765.96360033 | Eh |
| Virial Ratio | 2.02445581 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 89.10961 | -90.49612 | -1.38651 |
| y | 17.64431 | -19.22718 | -1.58286 |
| z | -1.96600 | 0.72335 | -1.24265 |
| μ [Debye] | 6.21158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2833.60747658 | Eh |
| Final Single Point Energy | -2833.60747658 | |
| CPCM Dielectric | -0.03967628 | Eh |
| Nuclear Repulsion | 4655.20551857 | Eh |
Report data
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