Title: | explsolv_alc6f5 |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/5304 |
Program: | Orca 5.0.4 - RELEASE |
Author: | Martins, Frederico |
Formula: | C25H8AlF15 |
Calculation type: | Geometry optimization |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Al1 | C2 | 1.995205 |
Al1 | C13 | 1.994419 |
Al1 | C24 | 1.985713 |
C2 | C4 | 1.393428 |
C2 | C3 | 1.390549 |
C3 | C5 | 1.394738 |
C3 | F8 | 1.363597 |
C4 | C6 | 1.393175 |
C4 | F9 | 1.360292 |
C5 | C7 | 1.395693 |
C5 | F10 | 1.346434 |
C6 | C7 | 1.396026 |
C6 | F11 | 1.345459 |
C7 | F12 | 1.341561 |
C13 | C14 | 1.393603 |
C13 | C15 | 1.390883 |
C14 | C16 | 1.393431 |
C14 | F19 | 1.359285 |
C15 | C17 | 1.394407 |
C15 | F20 | 1.363719 |
C16 | C18 | 1.395976 |
C16 | F21 | 1.345464 |
C17 | C18 | 1.395719 |
C17 | F22 | 1.346487 |
C18 | F23 | 1.341667 |
C24 | C26 | 1.392132 |
C24 | C25 | 1.391941 |
C25 | C27 | 1.394045 |
C25 | F30 | 1.358639 |
C26 | C28 | 1.393950 |
C26 | F31 | 1.358562 |
C27 | C29 | 1.395623 |
C27 | F32 | 1.346363 |
C28 | C29 | 1.395671 |
C28 | F33 | 1.346447 |
C29 | F34 | 1.342135 |
H35 | C45 | 1.091125 |
C36 | C40 | 1.500278 |
C36 | H39 | 1.101729 |
C36 | H37 | 1.098034 |
C36 | H38 | 1.097531 |
C40 | C45 | 1.406072 |
C40 | C41 | 1.405610 |
C41 | C42 | 1.390807 |
C41 | H46 | 1.091043 |
C42 | C43 | 1.412992 |
C42 | H47 | 1.089705 |
C43 | C44 | 1.413115 |
C43 | H48 | 1.092370 |
C44 | C45 | 1.390514 |
C44 | H49 | 1.089902 |
CPCM Dielectric | -0.00914662Eh |
Parameters: |
|
Epsilon | 2.4000 |
Refrac | 1.4970 |
Epsilon function type | CPCM |
Radii (Å): |
|
Al | 2.2080 |
C | 2.0400 |
F | 1.7640 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -2698.53617358 | Eh |
Nuclear Repulsion | 5167.62574346 | Eh |
Electronic Energy | -7866.16191704 | Eh |
One Electron Energy | -14020.29459794 | Eh |
Two Electron Energy | 6154.13268090 | Eh |
Potential Energy | -5387.44974063 | Eh |
Kinetic Energy | 2688.91356705 | Eh |
Virial Ratio | 2.00357862 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 11.00208 | -10.13553 | 0.86655 |
y | -35.87494 | 33.05397 | -2.82097 |
z | -5.27699 | 5.14233 | -0.13466 |
μ [Debye] | 7.50881 |
Total Energy | -2698.53617358 | Eh |
CPCM Dielectric | -0.00914662 | Eh |
Nuclear Repulsion | 5167.62574346 | Eh |