Title: | ipconazole_RSS_CONF1_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208021 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C18H24ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C23 | 1.736090 |
O2 | C6 | 1.406962 |
O2 | H35 | 0.969409 |
N3 | C12 | 1.446592 |
N3 | N4 | 1.336925 |
N3 | C17 | 1.333075 |
N4 | C22 | 1.310622 |
N5 | C22 | 1.344668 |
N5 | C17 | 1.313297 |
C6 | C8 | 1.571955 |
C6 | C7 | 1.551155 |
C6 | C12 | 1.538099 |
C7 | C11 | 1.535229 |
C7 | C9 | 1.526461 |
C7 | H24 | 1.100052 |
C8 | C10 | 1.536581 |
C8 | C13 | 1.530896 |
C8 | H25 | 1.094755 |
C9 | C10 | 1.519341 |
C9 | H27 | 1.095684 |
C9 | H26 | 1.089858 |
C10 | H29 | 1.094464 |
C10 | H28 | 1.091028 |
C11 | C14 | 1.528201 |
C11 | C15 | 1.526853 |
C11 | H30 | 1.096623 |
C12 | H32 | 1.090482 |
C12 | H31 | 1.089536 |
C13 | C16 | 1.503799 |
C13 | H34 | 1.094643 |
C13 | H33 | 1.091769 |
C14 | H37 | 1.093403 |
C14 | H38 | 1.091833 |
C14 | H36 | 1.090391 |
C15 | H39 | 1.092411 |
C15 | H41 | 1.091656 |
C15 | H40 | 1.088478 |
C16 | C19 | 1.393414 |
C16 | C18 | 1.391604 |
C17 | H42 | 1.078779 |
C18 | C20 | 1.387586 |
C18 | H43 | 1.083194 |
C19 | C21 | 1.384936 |
C19 | H44 | 1.084043 |
C20 | C23 | 1.383934 |
C20 | H45 | 1.081920 |
C21 | C23 | 1.385538 |
C21 | H46 | 1.081627 |
C22 | H47 | 1.078427 |
CPCM Dielectric | -0.02428475Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1400.17012294 | Eh |
Nuclear Repulsion | 2215.45545464 | Eh |
Electronic Energy | -3615.62557758 | Eh |
One Electron Energy | -6315.43251467 | Eh |
Two Electron Energy | 2699.80693709 | Eh |
Potential Energy | -2795.41079066 | Eh |
Kinetic Energy | 1395.24066773 | Eh |
Virial Ratio | 2.00353305 | |
Dispersion correction | -0.030537045 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -49.79904 | 47.52309 | -2.27595 |
y | -5.10543 | 4.66494 | -0.44049 |
z | 1.45938 | -0.18384 | 1.27555 |
μ [Debye] | 6.72544 |
Total Energy | -1400.17012294 | Eh |
CPCM Dielectric | -0.02428475 | Eh |
Nuclear Repulsion | 2215.45545464 | Eh |
Dispersion correction | -0.030537045 | Eh |