Title: | ipconazole_RSS_CONF1_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207998 |
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 | 1.735759 |
O2 | C6 | 1.410381 |
O2 | H35 | 0.968483 |
N3 | C12 | 1.446191 |
N3 | N4 | 1.337738 |
N3 | C17 | 1.331220 |
N4 | C22 | 1.310116 |
N5 | C22 | 1.343849 |
N5 | C17 | 1.313622 |
C6 | C8 | 1.571516 |
C6 | C7 | 1.550708 |
C6 | C12 | 1.536863 |
C7 | C11 | 1.534917 |
C7 | C9 | 1.526461 |
C7 | H24 | 1.099762 |
C8 | C10 | 1.536192 |
C8 | C13 | 1.531169 |
C8 | H25 | 1.094802 |
C9 | C10 | 1.518675 |
C9 | H27 | 1.095416 |
C9 | H26 | 1.089554 |
C10 | H29 | 1.094329 |
C10 | H28 | 1.090643 |
C11 | C14 | 1.527833 |
C11 | C15 | 1.526243 |
C11 | H30 | 1.096205 |
C12 | H32 | 1.089694 |
C12 | H31 | 1.089144 |
C13 | C16 | 1.503642 |
C13 | H34 | 1.094455 |
C13 | H33 | 1.091620 |
C14 | H37 | 1.092943 |
C14 | H38 | 1.091380 |
C14 | H36 | 1.089842 |
C15 | H39 | 1.092585 |
C15 | H41 | 1.091695 |
C15 | H40 | 1.088663 |
C16 | C19 | 1.393355 |
C16 | C18 | 1.391790 |
C17 | H42 | 1.078631 |
C18 | C20 | 1.387816 |
C18 | H43 | 1.082857 |
C19 | C21 | 1.384773 |
C19 | H44 | 1.083511 |
C20 | C23 | 1.383784 |
C20 | H45 | 1.081570 |
C21 | C23 | 1.385323 |
C21 | H46 | 1.081263 |
C22 | H47 | 1.078158 |
CPCM Dielectric | -0.02898806Eh |
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 | -1400.16024393 | Eh |
Nuclear Repulsion | 2216.94069006 | Eh |
Electronic Energy | -3617.10093399 | Eh |
One Electron Energy | -6318.39457203 | Eh |
Two Electron Energy | 2701.29363804 | Eh |
Potential Energy | -2795.42837560 | Eh |
Kinetic Energy | 1395.26813167 | Eh |
Virial Ratio | 2.00350622 | |
Dispersion correction | -0.030588837 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -49.79081 | 47.42147 | -2.36934 |
y | -5.18003 | 4.68763 | -0.49240 |
z | 1.45623 | -0.07134 | 1.38489 |
μ [Debye] | 7.08709 |
Total Energy | -1400.16024393 | Eh |
CPCM Dielectric | -0.02898806 | Eh |
Nuclear Repulsion | 2216.94069006 | Eh |
Dispersion correction | -0.030588837 | Eh |