Title: | explsolv_bc6f5 |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/5303 |
Program: | Orca 5.0.4 - RELEASE |
Author: | Martins, Frederico |
Formula: | C25H8BF15 |
Calculation type: | Geometry optimization |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
B1 | C13 | 1.565851 |
B1 | C2 | 1.564520 |
B1 | C24 | 1.556592 |
C2 | C4 | 1.403508 |
C2 | C3 | 1.401827 |
C3 | C5 | 1.391178 |
C3 | F8 | 1.348577 |
C4 | C6 | 1.392540 |
C4 | F9 | 1.349575 |
C5 | C7 | 1.396754 |
C5 | F10 | 1.342477 |
C6 | C7 | 1.396376 |
C6 | F11 | 1.342386 |
C7 | F12 | 1.337011 |
C13 | C14 | 1.402768 |
C13 | C15 | 1.402753 |
C14 | C16 | 1.391781 |
C14 | F19 | 1.349755 |
C15 | C17 | 1.392169 |
C15 | F20 | 1.350229 |
C16 | C18 | 1.396758 |
C16 | F21 | 1.342348 |
C17 | C18 | 1.396337 |
C17 | F22 | 1.342469 |
C18 | F23 | 1.337282 |
C24 | C25 | 1.407036 |
C24 | C26 | 1.406993 |
C25 | C27 | 1.390522 |
C25 | F30 | 1.348527 |
C26 | C28 | 1.389758 |
C26 | F31 | 1.348396 |
C27 | C29 | 1.395239 |
C27 | F32 | 1.342115 |
C28 | C29 | 1.395512 |
C28 | F33 | 1.341108 |
C29 | F34 | 1.334844 |
H35 | C45 | 1.092366 |
C36 | C40 | 1.506647 |
C36 | H38 | 1.102130 |
C36 | H37 | 1.098554 |
C36 | H39 | 1.098430 |
C40 | C45 | 1.403680 |
C40 | C41 | 1.403092 |
C41 | C42 | 1.397079 |
C41 | H46 | 1.092488 |
C42 | C43 | 1.397415 |
C42 | H47 | 1.090432 |
C43 | C44 | 1.397756 |
C43 | H48 | 1.090241 |
C44 | C45 | 1.396934 |
C44 | H49 | 1.091419 |
CPCM Dielectric | -0.00824592Eh |
Parameters: |
|
Epsilon | 2.4000 |
Refrac | 1.4970 |
Epsilon function type | CPCM |
Radii (Å): |
|
B | 2.3040 |
C | 2.0400 |
F | 1.7640 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -2480.78339420 | Eh |
Nuclear Repulsion | 5139.52708223 | Eh |
Electronic Energy | -7620.31047643 | Eh |
One Electron Energy | -13660.78590700 | Eh |
Two Electron Energy | 6040.47543057 | Eh |
Potential Energy | -4951.40351416 | Eh |
Kinetic Energy | 2470.62011995 | Eh |
Virial Ratio | 2.00411365 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 18.37495 | -18.23305 | 0.14191 |
y | -48.22743 | 47.82707 | -0.40036 |
z | -15.75651 | 15.44873 | -0.30778 |
μ [Debye] | 1.33329 |
Total Energy | -2480.7833942 | Eh |
CPCM Dielectric | -0.00824592 | Eh |
Nuclear Repulsion | 5139.52708223 | Eh |