GENERAL INFO
| Title: | /Orca RuBPYPF6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217011 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C30H24F12N6P2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N25 | 2.082343 |
| Ru1 | N23 | 2.081157 |
| Ru1 | N24 | 2.079655 |
| Ru1 | N2 | 2.078744 |
| Ru1 | N22 | 2.076678 |
| Ru1 | N3 | 2.075320 |
| N2 | C4 | 1.361203 |
| N2 | C8 | 1.344207 |
| N3 | C9 | 1.362317 |
| N3 | C13 | 1.342804 |
| C4 | C9 | 1.463490 |
| C4 | C5 | 1.397048 |
| C5 | C6 | 1.388277 |
| C5 | H14 | 1.089969 |
| C6 | C7 | 1.392614 |
| C6 | H15 | 1.091115 |
| C7 | C8 | 1.386194 |
| C7 | H16 | 1.089240 |
| C8 | H17 | 1.092007 |
| C9 | C10 | 1.396565 |
| C10 | C11 | 1.389490 |
| C10 | H18 | 1.090145 |
| C11 | C12 | 1.392811 |
| C11 | H19 | 1.091236 |
| C12 | C13 | 1.387445 |
| C12 | H20 | 1.090137 |
| C13 | H21 | 1.089890 |
| N22 | C26 | 1.361046 |
| N22 | C27 | 1.344078 |
| N23 | C28 | 1.362465 |
| N23 | C29 | 1.345115 |
| N24 | C30 | 1.362313 |
| N24 | C31 | 1.344548 |
| N25 | C32 | 1.361332 |
| N25 | C33 | 1.342974 |
| C26 | C30 | 1.462244 |
| C26 | C34 | 1.396291 |
| C27 | C35 | 1.387101 |
| C27 | H36 | 1.092081 |
| C28 | C32 | 1.463798 |
| C28 | C37 | 1.397187 |
| C29 | C38 | 1.387052 |
| C29 | H39 | 1.092352 |
| C30 | C40 | 1.396981 |
| C31 | C41 | 1.387065 |
| C31 | H42 | 1.092484 |
| C32 | C43 | 1.394509 |
| C33 | C44 | 1.387874 |
| C33 | H45 | 1.092041 |
| C34 | C46 | 1.387466 |
| C34 | H47 | 1.089172 |
| C35 | C46 | 1.393863 |
| C35 | H48 | 1.090402 |
| C37 | C49 | 1.388250 |
| C37 | H50 | 1.089781 |
| C38 | C49 | 1.393935 |
| C38 | H51 | 1.090448 |
| C40 | C52 | 1.387900 |
| C40 | H53 | 1.088886 |
| C41 | C52 | 1.394064 |
| C41 | H54 | 1.090472 |
| C43 | C55 | 1.387975 |
| C43 | H56 | 1.089407 |
| C44 | C55 | 1.391268 |
| C44 | H57 | 1.090374 |
| C46 | H58 | 1.091129 |
| C49 | H59 | 1.091133 |
| C52 | H60 | 1.091146 |
| C55 | H61 | 1.090732 |
| P62 | F65 | 1.640081 |
| P62 | F66 | 1.639599 |
| P62 | F68 | 1.634885 |
| P62 | F63 | 1.633891 |
| P62 | F67 | 1.631284 |
| P62 | F64 | 1.630066 |
| P69 | F70 | 1.641649 |
| P69 | F74 | 1.640982 |
| P69 | F73 | 1.637120 |
| P69 | F71 | 1.632026 |
| P69 | F72 | 1.629161 |
| P69 | F75 | 1.628359 |
Solvation input
| CPCM Dielectric | -0.08861883Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| P | 2.1200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3462.86457298 | Eh |
| Nuclear Repulsion | 8898.86612128 | Eh |
| Electronic Energy | -12361.73069427 | Eh |
| One Electron Energy | -22548.16644705 | Eh |
| Two Electron Energy | 10186.43575278 | Eh |
| Potential Energy | -6855.22171643 | Eh |
| Kinetic Energy | 3392.35714345 | Eh |
| Virial Ratio | 2.02078420 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.51965 | 12.21045 | 3.69080 |
| y | -0.16689 | 1.80873 | 1.64185 |
| z | -0.48080 | 1.73852 | 1.25772 |
| μ [Debye] | 10.75380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3462.86457298 | Eh |
| CPCM Dielectric | -0.08861883 | Eh |
| Nuclear Repulsion | 8898.86612128 | Eh |
Report data
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