Title: | flupoxam_CONF18_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/295320 |
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 | 1.733495 |
F2 | C23 | 1.353174 |
F3 | C23 | 1.352492 |
F4 | C27 | 1.331320 |
F5 | C27 | 1.331519 |
F6 | C27 | 1.326995 |
O7 | C16 | 1.402699 |
O7 | C20 | 1.400161 |
O8 | C31 | 1.220833 |
N9 | C13 | 1.416543 |
N9 | C17 | 1.353623 |
N9 | N10 | 1.331495 |
N10 | C24 | 1.307808 |
N11 | C24 | 1.345935 |
N11 | C17 | 1.312674 |
N12 | C31 | 1.334927 |
N12 | H45 | 1.007819 |
N12 | H44 | 1.007229 |
C13 | C15 | 1.385389 |
C13 | C18 | 1.385105 |
C14 | C16 | 1.509201 |
C14 | C19 | 1.392201 |
C14 | C15 | 1.389184 |
C15 | H32 | 1.082414 |
C16 | H34 | 1.096317 |
C16 | H33 | 1.093240 |
C17 | C21 | 1.463247 |
C18 | C22 | 1.382974 |
C18 | H35 | 1.081566 |
C19 | C22 | 1.385289 |
C20 | C23 | 1.513115 |
C20 | H37 | 1.098300 |
C20 | H36 | 1.096566 |
C21 | C26 | 1.394283 |
C21 | C25 | 1.393847 |
C22 | H38 | 1.081385 |
C23 | C27 | 1.542960 |
C24 | C31 | 1.486890 |
C25 | C28 | 1.385488 |
C25 | H39 | 1.082426 |
C26 | C29 | 1.386376 |
C26 | H40 | 1.082297 |
C28 | C30 | 1.388028 |
C28 | H41 | 1.082164 |
C29 | C30 | 1.388414 |
C29 | H42 | 1.082142 |
C30 | H43 | 1.082195 |
CPCM Dielectric | -0.04378691Eh |
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 | -2061.57734050 | Eh |
Nuclear Repulsion | 3382.71016352 | Eh |
Electronic Energy | -5444.28750402 | Eh |
One Electron Energy | -9562.44418565 | Eh |
Two Electron Energy | 4118.15668162 | Eh |
Potential Energy | -4116.45121138 | Eh |
Kinetic Energy | 2054.87387088 | Eh |
Virial Ratio | 2.00326223 | |
Dispersion correction | -0.025983702 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -26.11211 | 28.09513 | 1.98302 |
y | 2.81022 | -2.29994 | 0.51028 |
z | -14.80299 | 12.66058 | -2.14241 |
μ [Debye] | 7.53278 |
Total Energy | -2061.5773405 | Eh |
CPCM Dielectric | -0.04378691 | Eh |
Nuclear Repulsion | 3382.71016352 | Eh |
Dispersion correction | -0.025983702 | Eh |