Title: | fluopimomide_CONF69_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/273898 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H8ClF7N2O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C17 | 1.725398 |
F2 | C19 | 1.331691 |
F3 | C20 | 1.329009 |
F4 | C23 | 1.331375 |
F5 | C24 | 1.334545 |
F6 | C26 | 1.338177 |
F7 | C26 | 1.334572 |
F8 | C26 | 1.337890 |
O9 | C27 | 1.427514 |
O9 | C22 | 1.330421 |
O10 | C16 | 1.218047 |
N11 | C13 | 1.443796 |
N11 | C16 | 1.337529 |
N11 | H30 | 1.007322 |
N12 | C25 | 1.323711 |
N12 | C14 | 1.323470 |
C13 | C14 | 1.506225 |
C13 | H28 | 1.090573 |
C13 | H29 | 1.090556 |
C14 | C17 | 1.395483 |
C15 | C16 | 1.498253 |
C15 | C20 | 1.388159 |
C15 | C19 | 1.381878 |
C17 | C21 | 1.379200 |
C18 | C26 | 1.495044 |
C18 | C21 | 1.387594 |
C18 | C25 | 1.384824 |
C19 | C24 | 1.382565 |
C20 | C23 | 1.375448 |
C21 | H31 | 1.082806 |
C22 | C23 | 1.396857 |
C22 | C24 | 1.391053 |
C25 | H32 | 1.082759 |
C27 | H34 | 1.090646 |
C27 | H35 | 1.089186 |
C27 | H33 | 1.087518 |
CPCM Dielectric | -0.03500862Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1995.67463049 | Eh |
Nuclear Repulsion | 2696.87710059 | Eh |
Electronic Energy | -4692.55173108 | Eh |
One Electron Energy | -8115.70336568 | Eh |
Two Electron Energy | 3423.15163460 | Eh |
Potential Energy | -3985.27815470 | Eh |
Kinetic Energy | 1989.60352421 | Eh |
Virial Ratio | 2.00305142 | |
Dispersion correction | -0.016993680 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.54556 | 15.08162 | -1.46394 |
y | 7.59146 | -7.73522 | -0.14376 |
z | -7.02518 | 4.02689 | -2.99828 |
μ [Debye] | 8.48881 |
Total Energy | -1995.67463049 | Eh |
CPCM Dielectric | -0.03500862 | Eh |
Nuclear Repulsion | 2696.87710059 | Eh |
Dispersion correction | -0.016993680 | Eh |