Title: | /Orca RuBPY |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217013 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | C30H24N6Ru |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 1 |
Charge | 2 |
Atom1 | Atom2 | Distance |
---|---|---|
Ru1 | N2 | 2.083648 |
Ru1 | N24 | 2.082100 |
Ru1 | N3 | 2.081957 |
Ru1 | N22 | 2.081299 |
Ru1 | N25 | 2.080688 |
Ru1 | N23 | 2.079444 |
N2 | C4 | 1.362109 |
N2 | C8 | 1.344568 |
N3 | C9 | 1.361840 |
N3 | C13 | 1.344366 |
C4 | C9 | 1.464052 |
C4 | C5 | 1.397167 |
C5 | C6 | 1.388775 |
C5 | H14 | 1.090119 |
C6 | C7 | 1.393335 |
C6 | H15 | 1.091005 |
C7 | C8 | 1.387688 |
C7 | H16 | 1.090321 |
C8 | H17 | 1.092230 |
C9 | C10 | 1.397064 |
C10 | C11 | 1.388875 |
C10 | H18 | 1.089938 |
C11 | C12 | 1.393518 |
C11 | H19 | 1.091054 |
C12 | C13 | 1.387598 |
C12 | H20 | 1.090348 |
C13 | H21 | 1.092201 |
N22 | C26 | 1.361908 |
N22 | C27 | 1.344303 |
N23 | C28 | 1.362341 |
N23 | C29 | 1.344574 |
N24 | C30 | 1.362235 |
N24 | C31 | 1.344658 |
N25 | C32 | 1.362186 |
N25 | C33 | 1.344408 |
C26 | C30 | 1.464054 |
C26 | C34 | 1.397031 |
C27 | C35 | 1.387634 |
C27 | H36 | 1.092363 |
C28 | C32 | 1.464273 |
C28 | C37 | 1.397029 |
C29 | C38 | 1.387568 |
C29 | H39 | 1.092250 |
C30 | C40 | 1.397145 |
C31 | C41 | 1.387635 |
C31 | H42 | 1.092194 |
C32 | C43 | 1.396971 |
C33 | C44 | 1.387735 |
C33 | H45 | 1.092235 |
C34 | C46 | 1.388897 |
C34 | H47 | 1.089966 |
C35 | C46 | 1.393628 |
C35 | H48 | 1.090359 |
C37 | C49 | 1.388938 |
C37 | H50 | 1.089738 |
C38 | C49 | 1.393414 |
C38 | H51 | 1.090303 |
C40 | C52 | 1.388776 |
C40 | H53 | 1.090114 |
C41 | C52 | 1.393439 |
C41 | H54 | 1.090316 |
C43 | C55 | 1.388904 |
C43 | H56 | 1.089863 |
C44 | C55 | 1.393443 |
C44 | H57 | 1.090301 |
C46 | H58 | 1.091056 |
C49 | H59 | 1.091059 |
C52 | H60 | 1.090985 |
C55 | H61 | 1.091051 |
CPCM Dielectric | -0.18755348Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1580.93487996 | Eh |
Nuclear Repulsion | 4392.70044376 | Eh |
Electronic Energy | -5973.63532372 | Eh |
One Electron Energy | -10866.23111166 | Eh |
Two Electron Energy | 4892.59578794 | Eh |
Potential Energy | -3095.90263294 | Eh |
Kinetic Energy | 1514.96775298 | Eh |
Virial Ratio | 2.04354358 |
2 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.81366 | 0.78948 | -0.02418 |
y | 0.33459 | -0.31967 | 0.01492 |
z | -0.11012 | 0.10764 | -0.00248 |
μ [Debye] | 0.07250 |
Total Energy | -1580.93487996 | Eh |
CPCM Dielectric | -0.18755348 | Eh |
Nuclear Repulsion | 4392.70044376 | Eh |