Title: | etaconazole_RS_CONF39_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209316 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H15Cl2N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.729167 |
Cl2 | C20 | 1.727883 |
O3 | C9 | 1.432052 |
O3 | C8 | 1.401756 |
O4 | C10 | 1.416877 |
O4 | C8 | 1.389945 |
N5 | C11 | 1.438048 |
N5 | N6 | 1.335905 |
N5 | C19 | 1.333384 |
N6 | C21 | 1.306806 |
N7 | C21 | 1.345996 |
N7 | C19 | 1.309244 |
C8 | C12 | 1.531683 |
C8 | C11 | 1.530945 |
C9 | C10 | 1.531124 |
C9 | C13 | 1.516240 |
C9 | H22 | 1.094257 |
C10 | H24 | 1.094994 |
C10 | H23 | 1.089418 |
C11 | H25 | 1.089945 |
C11 | H26 | 1.088514 |
C12 | C16 | 1.393515 |
C12 | C15 | 1.393476 |
C13 | C14 | 1.520331 |
C13 | H27 | 1.094342 |
C13 | H28 | 1.092995 |
C14 | H30 | 1.091659 |
C14 | H31 | 1.090050 |
C14 | H29 | 1.089937 |
C15 | C17 | 1.388906 |
C16 | C18 | 1.383051 |
C16 | H32 | 1.080594 |
C17 | C20 | 1.381565 |
C17 | H33 | 1.080783 |
C18 | C20 | 1.383497 |
C18 | H34 | 1.080573 |
C19 | H35 | 1.078113 |
C21 | H36 | 1.078507 |
CPCM Dielectric | -0.02838597Eh |
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 | -1777.71642899 | Eh |
Nuclear Repulsion | 2063.39736353 | Eh |
Electronic Energy | -3841.11379252 | Eh |
One Electron Energy | -6541.01188063 | Eh |
Two Electron Energy | 2699.89808811 | Eh |
Potential Energy | -3550.55288761 | Eh |
Kinetic Energy | 1772.83645862 | Eh |
Virial Ratio | 2.00275263 | |
Dispersion correction | -0.020990681 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -34.93026 | 32.61746 | -2.31280 |
y | -1.46078 | -0.02298 | -1.48376 |
z | -8.92216 | 7.96480 | -0.95737 |
μ [Debye] | 7.39623 |
Total Energy | -1777.71642899 | Eh |
CPCM Dielectric | -0.02838597 | Eh |
Nuclear Repulsion | 2063.39736353 | Eh |
Dispersion correction | -0.020990681 | Eh |