Title: | flupoxam_CONF256_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/295263 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H14ClF5N4O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.732423 |
F2 | C23 | 1.352624 |
F3 | C23 | 1.355292 |
F4 | C27 | 1.328931 |
F5 | C27 | 1.331928 |
F6 | C27 | 1.329882 |
O7 | C16 | 1.406401 |
O7 | C20 | 1.403459 |
O8 | C31 | 1.219781 |
N9 | C13 | 1.415006 |
N9 | C17 | 1.353910 |
N9 | N10 | 1.330067 |
N10 | C24 | 1.309016 |
N11 | C24 | 1.344780 |
N11 | C17 | 1.311588 |
N12 | C31 | 1.335941 |
N12 | H45 | 1.007761 |
N12 | H44 | 1.006933 |
C13 | C15 | 1.385477 |
C13 | C18 | 1.384791 |
C14 | C16 | 1.509800 |
C14 | C19 | 1.392488 |
C14 | C15 | 1.388881 |
C15 | H32 | 1.081690 |
C16 | H33 | 1.095398 |
C16 | H34 | 1.092959 |
C17 | C21 | 1.464675 |
C18 | C22 | 1.383001 |
C18 | H35 | 1.081573 |
C19 | C22 | 1.385584 |
C20 | C23 | 1.519933 |
C20 | H36 | 1.094820 |
C20 | H37 | 1.093742 |
C21 | C25 | 1.394274 |
C21 | C26 | 1.392999 |
C22 | H38 | 1.081401 |
C23 | C27 | 1.538679 |
C24 | C31 | 1.488055 |
C25 | C28 | 1.385955 |
C25 | H39 | 1.082632 |
C26 | C29 | 1.386467 |
C26 | H40 | 1.082443 |
C28 | C30 | 1.388565 |
C28 | H41 | 1.082113 |
C29 | C30 | 1.388390 |
C29 | H42 | 1.082179 |
C30 | H43 | 1.082145 |
CPCM Dielectric | -0.04598460Eh |
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 | -2061.57495310 | Eh |
Nuclear Repulsion | 3372.80191823 | Eh |
Electronic Energy | -5434.37687134 | Eh |
One Electron Energy | -9541.69905216 | Eh |
Two Electron Energy | 4107.32218082 | Eh |
Potential Energy | -4116.44551199 | Eh |
Kinetic Energy | 2054.87055889 | Eh |
Virial Ratio | 2.00326268 | |
Dispersion correction | -0.026643267 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -34.40800 | 35.29357 | 0.88556 |
y | 5.67754 | -7.64367 | -1.96613 |
z | 0.90377 | 1.20611 | 2.10988 |
μ [Debye] | 7.66827 |
Total Energy | -2061.5749531 | Eh |
CPCM Dielectric | -0.0459846 | Eh |
Nuclear Repulsion | 3372.80191823 | Eh |
Dispersion correction | -0.026643267 | Eh |