Title: | fluopyram_CONF101_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/228372 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H11ClF6N2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C17 | 1.724435 |
F2 | C23 | 1.335035 |
F3 | C23 | 1.338611 |
F4 | C23 | 1.342448 |
F5 | C26 | 1.335095 |
F6 | C26 | 1.339954 |
F7 | C26 | 1.336716 |
O8 | C15 | 1.220731 |
N9 | C12 | 1.447789 |
N9 | C15 | 1.338288 |
N9 | H31 | 1.007062 |
N10 | C13 | 1.324931 |
N10 | C22 | 1.324533 |
C11 | C12 | 1.524430 |
C11 | C13 | 1.497165 |
C11 | H27 | 1.094095 |
C11 | H28 | 1.093689 |
C12 | H29 | 1.088504 |
C12 | H30 | 1.088432 |
C13 | C17 | 1.399197 |
C14 | C15 | 1.504461 |
C14 | C16 | 1.397259 |
C14 | C20 | 1.389836 |
C16 | C23 | 1.500667 |
C16 | C21 | 1.390353 |
C17 | C19 | 1.377998 |
C18 | C26 | 1.494631 |
C18 | C19 | 1.387987 |
C18 | C22 | 1.384585 |
C19 | H32 | 1.082050 |
C20 | C24 | 1.385646 |
C20 | H33 | 1.082413 |
C21 | C25 | 1.385402 |
C21 | H34 | 1.081128 |
C22 | H35 | 1.083317 |
C24 | C25 | 1.385516 |
C24 | H36 | 1.081790 |
C25 | H37 | 1.081516 |
CPCM Dielectric | -0.02851182Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
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 | -1860.57327542 | Eh |
Nuclear Repulsion | 2481.62136907 | Eh |
Electronic Energy | -4342.19464449 | Eh |
One Electron Energy | -7496.62630847 | Eh |
Two Electron Energy | 3154.43166398 | Eh |
Potential Energy | -3715.36933875 | Eh |
Kinetic Energy | 1854.79606333 | Eh |
Virial Ratio | 2.00311474 | |
Dispersion correction | -0.018067972 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 27.60980 | -26.22969 | 1.38011 |
y | 19.07197 | -18.13176 | 0.94022 |
z | 2.89946 | -4.62955 | -1.73009 |
μ [Debye] | 6.11192 |
Total Energy | -1860.57327542 | Eh |
CPCM Dielectric | -0.02851182 | Eh |
Nuclear Repulsion | 2481.62136907 | Eh |
Dispersion correction | -0.018067972 | Eh |