Title: | ipconazole_RRS_CONF30_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208301 |
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 | 1.734821 |
O2 | C6 | 1.408798 |
O2 | H35 | 0.963334 |
N3 | C12 | 1.446166 |
N3 | N4 | 1.337195 |
N3 | C17 | 1.330929 |
N4 | C22 | 1.308500 |
N5 | C22 | 1.344650 |
N5 | C17 | 1.312852 |
C6 | C12 | 1.550890 |
C6 | C7 | 1.549525 |
C6 | C8 | 1.538596 |
C7 | C9 | 1.537587 |
C7 | C11 | 1.532924 |
C7 | H24 | 1.098110 |
C8 | C10 | 1.528921 |
C8 | C13 | 1.526925 |
C8 | H25 | 1.097409 |
C9 | C10 | 1.541610 |
C9 | H27 | 1.093369 |
C9 | H26 | 1.089631 |
C10 | H28 | 1.093896 |
C10 | H29 | 1.089915 |
C11 | C15 | 1.526967 |
C11 | C14 | 1.526754 |
C11 | H30 | 1.096355 |
C12 | H31 | 1.089617 |
C12 | H32 | 1.088857 |
C13 | C16 | 1.503040 |
C13 | H34 | 1.092857 |
C13 | H33 | 1.092256 |
C14 | H37 | 1.092451 |
C14 | H36 | 1.092246 |
C14 | H38 | 1.091552 |
C15 | H41 | 1.093012 |
C15 | H39 | 1.091354 |
C15 | H40 | 1.090585 |
C16 | C19 | 1.393209 |
C16 | C18 | 1.391878 |
C17 | H42 | 1.078263 |
C18 | C20 | 1.387832 |
C18 | H43 | 1.083189 |
C19 | C21 | 1.386469 |
C19 | H44 | 1.083562 |
C20 | C23 | 1.384977 |
C20 | H45 | 1.081547 |
C21 | C23 | 1.386160 |
C21 | H46 | 1.081478 |
C22 | H47 | 1.078736 |
CPCM Dielectric | -0.03180847Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1400.15650016 | Eh |
Nuclear Repulsion | 2097.57560798 | Eh |
Electronic Energy | -3497.73210813 | Eh |
One Electron Energy | -6078.99150679 | Eh |
Two Electron Energy | 2581.25939866 | Eh |
Potential Energy | -2795.40968823 | Eh |
Kinetic Energy | 1395.25318808 | Eh |
Virial Ratio | 2.00351428 | |
Dispersion correction | -0.026608736 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -43.52968 | 41.63157 | -1.89812 |
y | -5.27290 | 5.98879 | 0.71589 |
z | 1.94399 | -3.12686 | -1.18287 |
μ [Debye] | 5.96891 |
Total Energy | -1400.15650016 | Eh |
CPCM Dielectric | -0.03180847 | Eh |
Nuclear Repulsion | 2097.57560798 | Eh |
Dispersion correction | -0.026608736 | Eh |