Title: | fluopimomide_CONF44_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/273864 |
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 | 1.725124 |
F2 | C19 | 1.331776 |
F3 | C20 | 1.331231 |
F4 | C23 | 1.335147 |
F5 | C24 | 1.332036 |
F6 | C26 | 1.339217 |
F7 | C26 | 1.337484 |
F8 | C26 | 1.333692 |
O9 | C27 | 1.426887 |
O9 | C22 | 1.331818 |
O10 | C16 | 1.219793 |
N11 | C13 | 1.446624 |
N11 | C16 | 1.335110 |
N11 | H30 | 1.007968 |
N12 | C25 | 1.325638 |
N12 | C14 | 1.324927 |
C13 | C14 | 1.506047 |
C13 | H28 | 1.089449 |
C13 | H29 | 1.088334 |
C14 | C17 | 1.395853 |
C15 | C16 | 1.498703 |
C15 | C19 | 1.383177 |
C15 | C20 | 1.376587 |
C17 | C21 | 1.378882 |
C18 | C26 | 1.495706 |
C18 | C21 | 1.387115 |
C18 | C25 | 1.384184 |
C19 | C24 | 1.374108 |
C20 | C23 | 1.383927 |
C21 | H31 | 1.082580 |
C22 | C24 | 1.398563 |
C22 | C23 | 1.393813 |
C25 | H32 | 1.082182 |
C27 | H33 | 1.089708 |
C27 | H34 | 1.088862 |
C27 | H35 | 1.086683 |
CPCM Dielectric | -0.04107270Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1995.66727414 | Eh |
Nuclear Repulsion | 2726.60571958 | Eh |
Electronic Energy | -4722.27299372 | Eh |
One Electron Energy | -8175.06843565 | Eh |
Two Electron Energy | 3452.79544194 | Eh |
Potential Energy | -3985.26878449 | Eh |
Kinetic Energy | 1989.60151036 | Eh |
Virial Ratio | 2.00304873 | |
Dispersion correction | -0.017568388 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.13095 | 14.77434 | -1.35660 |
y | 7.91338 | -8.39994 | -0.48656 |
z | 3.54860 | -1.26304 | 2.28556 |
μ [Debye] | 6.86797 |
Total Energy | -1995.66727414 | Eh |
CPCM Dielectric | -0.0410727 | Eh |
Nuclear Repulsion | 2726.60571958 | Eh |
Dispersion correction | -0.017568388 | Eh |