GENERAL INFO
| Title: | C08 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200543 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C42H40N2OP2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.397569 |
| Ru1 | P3 | 2.305151 |
| Ru1 | N4 | 2.224347 |
| Ru1 | N5 | 2.192315 |
| Ru1 | C31 | 1.838260 |
| Ru1 | H88 | 1.627956 |
| P2 | C10 | 1.840810 |
| P2 | C43 | 1.836822 |
| P2 | C42 | 1.834749 |
| P3 | C77 | 1.830734 |
| P3 | C11 | 1.829148 |
| P3 | C21 | 1.828892 |
| N4 | C18 | 1.349305 |
| N4 | C19 | 1.338358 |
| N5 | C7 | 1.451476 |
| N5 | C25 | 1.449882 |
| C6 | C37 | 1.503366 |
| C6 | C18 | 1.403287 |
| C6 | C27 | 1.399169 |
| C7 | C11 | 1.516833 |
| C7 | H8 | 1.118354 |
| C7 | H9 | 1.111750 |
| C10 | C67 | 1.402838 |
| C10 | C55 | 1.401554 |
| C11 | H13 | 1.102048 |
| C11 | H12 | 1.101755 |
| C14 | C21 | 1.403718 |
| C14 | C69 | 1.392749 |
| C14 | H15 | 1.094813 |
| C16 | C21 | 1.399896 |
| C16 | C71 | 1.395520 |
| C16 | H17 | 1.093907 |
| C18 | C25 | 1.521536 |
| C19 | C48 | 1.390207 |
| C19 | H20 | 1.094352 |
| C22 | C25 | 1.528530 |
| C22 | C32 | 1.519067 |
| C22 | H23 | 1.103296 |
| C22 | H24 | 1.101723 |
| C25 | H26 | 1.112690 |
| C27 | C48 | 1.390948 |
| C27 | H28 | 1.094155 |
| C29 | C42 | 1.400881 |
| C29 | C57 | 1.396533 |
| C29 | H30 | 1.094272 |
| C31 | O52 | 1.173957 |
| C32 | C37 | 1.520625 |
| C32 | H34 | 1.104604 |
| C32 | H33 | 1.100221 |
| C35 | C75 | 1.395618 |
| C35 | C63 | 1.393965 |
| C35 | H36 | 1.092788 |
| C37 | H39 | 1.105356 |
| C37 | H38 | 1.101972 |
| C40 | C43 | 1.403387 |
| C40 | C59 | 1.392863 |
| C40 | H41 | 1.094694 |
| C42 | C53 | 1.404985 |
| C43 | C46 | 1.400938 |
| C44 | C73 | 1.397069 |
| C44 | C57 | 1.393781 |
| C44 | H45 | 1.092723 |
| C46 | C65 | 1.396630 |
| C46 | H47 | 1.100161 |
| C48 | H49 | 1.091446 |
| C50 | C59 | 1.396844 |
| C50 | C65 | 1.394040 |
| C50 | H51 | 1.093062 |
| C53 | C73 | 1.391889 |
| C53 | H54 | 1.095809 |
| C55 | C63 | 1.395624 |
| C55 | H56 | 1.093453 |
| C57 | H58 | 1.093096 |
| C59 | H60 | 1.092869 |
| C61 | C69 | 1.396434 |
| C61 | C71 | 1.393956 |
| C61 | H62 | 1.092819 |
| C63 | H64 | 1.092891 |
| C65 | H66 | 1.093277 |
| C67 | C75 | 1.392951 |
| C67 | H68 | 1.094336 |
| C69 | H70 | 1.092796 |
| C71 | H72 | 1.092687 |
| C73 | H74 | 1.093041 |
| C75 | H76 | 1.092804 |
| C77 | C80 | 1.404706 |
| C77 | C78 | 1.401289 |
| C78 | C82 | 1.396406 |
| C78 | H79 | 1.092882 |
| C80 | C84 | 1.392326 |
| C80 | H81 | 1.095439 |
| C82 | C86 | 1.393773 |
| C82 | H83 | 1.092890 |
| C84 | C86 | 1.396487 |
| C84 | H85 | 1.092880 |
| C86 | H87 | 1.092721 |
Solvation input
| CPCM Dielectric | -0.03177432Eh |
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 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2586.98345579 | Eh |
| Nuclear Repulsion | 7238.65015303 | Eh |
| Electronic Energy | -9825.63360883 | Eh |
| One Electron Energy | -17989.23490297 | Eh |
| Two Electron Energy | 8163.60129414 | Eh |
| Potential Energy | -5105.20446510 | Eh |
| Kinetic Energy | 2518.22100931 | Eh |
| Virial Ratio | 2.02730596 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.10880 | 27.20111 | 0.09232 |
| y | -48.38503 | 45.90401 | -2.48102 |
| z | -0.66911 | -0.12076 | -0.78987 |
| μ [Debye] | 6.62229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2586.98345579 | Eh |
| CPCM Dielectric | -0.03177432 | Eh |
| Nuclear Repulsion | 7238.65015303 | Eh |
Report data
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