Title: | fluopicolide_CONF43_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/273953 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H8Cl3F3N2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C12 | 1.722842 |
Cl2 | C19 | 1.729472 |
Cl3 | C20 | 1.729739 |
F4 | C18 | 1.336225 |
F5 | C18 | 1.334272 |
F6 | C18 | 1.339136 |
O7 | C16 | 1.223327 |
N8 | C10 | 1.440695 |
N8 | C16 | 1.332976 |
N8 | H26 | 1.013255 |
N9 | C17 | 1.325792 |
N9 | C11 | 1.321369 |
C10 | C11 | 1.500871 |
C10 | H25 | 1.095224 |
C10 | H24 | 1.092139 |
C11 | C12 | 1.394667 |
C12 | C15 | 1.377696 |
C13 | C18 | 1.494768 |
C13 | C15 | 1.388159 |
C13 | C17 | 1.382920 |
C14 | C16 | 1.502624 |
C14 | C19 | 1.389010 |
C14 | C20 | 1.388315 |
C15 | H27 | 1.082295 |
C17 | H28 | 1.082299 |
C19 | C21 | 1.384163 |
C20 | C22 | 1.384280 |
C21 | C23 | 1.386016 |
C21 | H29 | 1.081011 |
C22 | C23 | 1.385716 |
C22 | H30 | 1.081006 |
C23 | H31 | 1.081124 |
CPCM Dielectric | -0.03454139Eh |
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 | -2403.35467435 | Eh |
Nuclear Repulsion | 2327.54529817 | Eh |
Electronic Energy | -4730.89997252 | Eh |
One Electron Energy | -7937.77675708 | Eh |
Two Electron Energy | 3206.87678456 | Eh |
Potential Energy | -4800.90034619 | Eh |
Kinetic Energy | 2397.54567183 | Eh |
Virial Ratio | 2.00242290 | |
Dispersion correction | -0.016872437 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.73164 | 17.97110 | 1.23947 |
y | -6.97883 | 4.15618 | -2.82265 |
z | -5.41123 | 5.30348 | -0.10775 |
μ [Debye] | 7.84062 |
Total Energy | -2403.35467435 | Eh |
CPCM Dielectric | -0.03454139 | Eh |
Nuclear Repulsion | 2327.54529817 | Eh |
Dispersion correction | -0.016872437 | Eh |