Title: | fluopimomide_CONF5_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/273902 |
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 | 1.724111 |
F2 | C19 | 1.329685 |
F3 | C20 | 1.331615 |
F4 | C23 | 1.332471 |
F5 | C24 | 1.335656 |
F6 | C26 | 1.338983 |
F7 | C26 | 1.334171 |
F8 | C26 | 1.336448 |
O9 | C27 | 1.424995 |
O9 | C22 | 1.327904 |
O10 | C16 | 1.219579 |
N11 | C13 | 1.437203 |
N11 | C16 | 1.337213 |
N11 | H30 | 1.009064 |
N12 | C25 | 1.324024 |
N12 | C14 | 1.321496 |
C13 | C14 | 1.504781 |
C13 | H29 | 1.095806 |
C13 | H28 | 1.090428 |
C14 | C17 | 1.395347 |
C15 | C16 | 1.499197 |
C15 | C20 | 1.387625 |
C15 | C19 | 1.382243 |
C17 | C21 | 1.379020 |
C18 | C26 | 1.496044 |
C18 | C21 | 1.387939 |
C18 | C25 | 1.385071 |
C19 | C24 | 1.383608 |
C20 | C23 | 1.375090 |
C21 | H31 | 1.082479 |
C22 | C23 | 1.398182 |
C22 | C24 | 1.393710 |
C25 | H32 | 1.083067 |
C27 | H33 | 1.090065 |
C27 | H35 | 1.089514 |
C27 | H34 | 1.087241 |
CPCM Dielectric | -0.02979843Eh |
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 | -1995.67643569 | Eh |
Nuclear Repulsion | 2637.39683852 | Eh |
Electronic Energy | -4633.07327421 | Eh |
One Electron Energy | -7996.35366084 | Eh |
Two Electron Energy | 3363.28038662 | Eh |
Potential Energy | -3985.24956692 | Eh |
Kinetic Energy | 1989.57313123 | Eh |
Virial Ratio | 2.00306765 | |
Dispersion correction | -0.015985848 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -18.88848 | 18.66313 | -0.22535 |
y | 1.31820 | -2.50629 | -1.18808 |
z | -4.55778 | 3.55023 | -1.00755 |
μ [Debye] | 4.00080 |
Total Energy | -1995.67643569 | Eh |
CPCM Dielectric | -0.02979843 | Eh |
Nuclear Repulsion | 2637.39683852 | Eh |
Dispersion correction | -0.015985848 | Eh |