GENERAL INFO
| Title: | /Orca 11EXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194880 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H45N2O9PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.276042 |
| Ru1 | N50 | 2.158167 |
| Ru1 | N4 | 2.130461 |
| Ru1 | C14 | 1.826347 |
| Ru1 | H53 | 1.730095 |
| Ru1 | H51 | 1.683814 |
| P2 | C15 | 1.895942 |
| P2 | C28 | 1.893978 |
| P2 | C5 | 1.850954 |
| O3 | C14 | 1.166433 |
| N4 | C13 | 1.349484 |
| N4 | C6 | 1.343480 |
| C5 | C6 | 1.491737 |
| C5 | H54 | 1.094995 |
| C5 | H52 | 1.091263 |
| C6 | C7 | 1.387256 |
| C7 | C9 | 1.384703 |
| C7 | H8 | 1.081398 |
| C9 | C11 | 1.382411 |
| C9 | H10 | 1.081783 |
| C11 | C13 | 1.388500 |
| C11 | H12 | 1.079852 |
| C13 | C41 | 1.462650 |
| C15 | C24 | 1.530896 |
| C15 | C16 | 1.527374 |
| C15 | C20 | 1.524949 |
| C16 | H17 | 1.092363 |
| C16 | H18 | 1.089452 |
| C16 | H19 | 1.089136 |
| C20 | H21 | 1.092745 |
| C20 | H23 | 1.090528 |
| C20 | H22 | 1.088246 |
| C24 | H27 | 1.091942 |
| C24 | H25 | 1.090654 |
| C24 | H26 | 1.089709 |
| C28 | C33 | 1.529034 |
| C28 | C37 | 1.528269 |
| C28 | C29 | 1.526616 |
| C29 | H32 | 1.092289 |
| C29 | H31 | 1.090686 |
| C29 | H30 | 1.088593 |
| C33 | H34 | 1.092545 |
| C33 | H35 | 1.090067 |
| C33 | H36 | 1.085230 |
| C37 | H40 | 1.092504 |
| C37 | H39 | 1.091854 |
| C37 | H38 | 1.088073 |
| C41 | C42 | 1.390741 |
| C41 | N50 | 1.358068 |
| C42 | C44 | 1.380304 |
| C42 | H45 | 1.080675 |
| C43 | C46 | 1.379649 |
| C43 | N50 | 1.338483 |
| C43 | H47 | 1.081804 |
| C44 | C46 | 1.386115 |
| C44 | H48 | 1.081635 |
| C46 | H49 | 1.080876 |
| O55 | H56 | 0.978113 |
| O55 | H57 | 0.977582 |
| O58 | H74 | 0.984115 |
| O58 | H78 | 0.962740 |
| O59 | H60 | 0.972260 |
| O59 | H61 | 0.971427 |
| O62 | H63 | 0.974475 |
| O62 | H64 | 0.971853 |
| O65 | H67 | 0.984242 |
| O65 | H66 | 0.977646 |
| O68 | H69 | 0.996002 |
| O68 | H70 | 0.962170 |
| O71 | H73 | 0.978619 |
| O71 | H72 | 0.962517 |
| O75 | H77 | 0.989027 |
| O75 | H76 | 0.973955 |
Solvation input
| CPCM Dielectric | -0.04040436Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.22675478 | Eh |
| Nuclear Repulsion | 4640.19040758 | Eh |
| Electronic Energy | -6652.41716236 | Eh |
| One Electron Energy | -12034.59032835 | Eh |
| Two Electron Energy | 5382.17316599 | Eh |
| Potential Energy | -3958.20955930 | Eh |
| Kinetic Energy | 1945.98280453 | Eh |
| Virial Ratio | 2.03404139 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.78474 | 2.85430 | 1.06955 |
| y | 36.63001 | -37.42020 | -0.79019 |
| z | 146.78108 | -145.64399 | 1.13709 |
| μ [Debye] | 4.44728 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.22675478 | Eh |
| CPCM Dielectric | -0.04040436 | Eh |
| Nuclear Repulsion | 4640.19040758 | Eh |
Report data
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