Title: | triflumizole_E_CONF197_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/211601 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C15H15ClF3N3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C22 | 1.729355 |
F2 | C20 | 1.337191 |
F3 | C20 | 1.340273 |
F4 | C20 | 1.336249 |
O5 | C11 | 1.415570 |
O5 | C10 | 1.399997 |
N6 | C9 | 1.394744 |
N6 | C17 | 1.380382 |
N6 | C19 | 1.369758 |
N7 | C12 | 1.387255 |
N7 | C9 | 1.262277 |
N8 | C23 | 1.374914 |
N8 | C19 | 1.294952 |
C9 | C10 | 1.506812 |
C10 | H24 | 1.098973 |
C10 | H25 | 1.095517 |
C11 | C13 | 1.513136 |
C11 | H26 | 1.099077 |
C11 | H27 | 1.098947 |
C12 | C14 | 1.400185 |
C12 | C15 | 1.393357 |
C13 | C18 | 1.521221 |
C13 | H29 | 1.093198 |
C13 | H28 | 1.093157 |
C14 | C20 | 1.498460 |
C14 | C16 | 1.386738 |
C15 | C21 | 1.383330 |
C15 | H30 | 1.082324 |
C16 | C22 | 1.384540 |
C16 | H31 | 1.080858 |
C17 | C23 | 1.354448 |
C17 | H32 | 1.075514 |
C18 | H34 | 1.091620 |
C18 | H33 | 1.091525 |
C18 | H35 | 1.090113 |
C19 | H36 | 1.077273 |
C21 | C22 | 1.384357 |
C21 | H37 | 1.081467 |
C23 | H38 | 1.078549 |
CPCM Dielectric | -0.02311870Eh |
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 | -1579.98026333 | Eh |
Nuclear Repulsion | 2107.24266322 | Eh |
Electronic Energy | -3687.22292655 | Eh |
One Electron Energy | -6356.20319151 | Eh |
Two Electron Energy | 2668.98026496 | Eh |
Potential Energy | -3154.90633416 | Eh |
Kinetic Energy | 1574.92607083 | Eh |
Virial Ratio | 2.00320916 | |
Dispersion correction | -0.017527365 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 37.34843 | -37.76542 | -0.41699 |
y | 32.79525 | -30.76423 | 2.03102 |
z | 4.74848 | -3.88988 | 0.85860 |
μ [Debye] | 5.70412 |
Total Energy | -1579.98026333 | Eh |
CPCM Dielectric | -0.0231187 | Eh |
Nuclear Repulsion | 2107.24266322 | Eh |
Dispersion correction | -0.017527365 | Eh |