Title: | ipconazole_RSS_CONF7_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207984 |
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 | 1.734676 |
O2 | C6 | 1.412760 |
O2 | H35 | 0.968218 |
N3 | C12 | 1.447818 |
N3 | N4 | 1.338428 |
N3 | C17 | 1.330850 |
N4 | C22 | 1.310880 |
N5 | C22 | 1.343603 |
N5 | C17 | 1.314546 |
C6 | C8 | 1.570736 |
C6 | C7 | 1.551856 |
C6 | C12 | 1.537306 |
C7 | C11 | 1.534099 |
C7 | C9 | 1.527258 |
C7 | H24 | 1.099012 |
C8 | C13 | 1.529686 |
C8 | C10 | 1.528610 |
C8 | H25 | 1.095983 |
C9 | C10 | 1.519829 |
C9 | H27 | 1.095839 |
C9 | H26 | 1.089807 |
C10 | H29 | 1.095063 |
C10 | H28 | 1.090454 |
C11 | C14 | 1.527264 |
C11 | C15 | 1.527250 |
C11 | H30 | 1.096020 |
C12 | H31 | 1.089294 |
C12 | H32 | 1.089208 |
C13 | C16 | 1.502163 |
C13 | H33 | 1.093267 |
C13 | H34 | 1.091992 |
C14 | H36 | 1.093008 |
C14 | H37 | 1.091454 |
C14 | H38 | 1.090033 |
C15 | H41 | 1.092672 |
C15 | H40 | 1.091420 |
C15 | H39 | 1.089217 |
C16 | C19 | 1.393512 |
C16 | C18 | 1.391585 |
C17 | H42 | 1.078445 |
C18 | C20 | 1.387939 |
C18 | H43 | 1.083037 |
C19 | C21 | 1.386067 |
C19 | H44 | 1.084293 |
C20 | C23 | 1.384965 |
C20 | H45 | 1.081507 |
C21 | C23 | 1.386278 |
C21 | H46 | 1.081461 |
C22 | H47 | 1.078467 |
CPCM Dielectric | -0.02950842Eh |
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 | -1400.16244938 | Eh |
Nuclear Repulsion | 2125.87488054 | Eh |
Electronic Energy | -3526.03732992 | Eh |
One Electron Energy | -6135.67867864 | Eh |
Two Electron Energy | 2609.64134872 | Eh |
Potential Energy | -2795.41961331 | Eh |
Kinetic Energy | 1395.25716393 | Eh |
Virial Ratio | 2.00351569 | |
Dispersion correction | -0.027490006 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -46.79727 | 45.01270 | -1.78457 |
y | 4.10588 | -4.40547 | -0.29959 |
z | -3.49627 | 4.43274 | 0.93647 |
μ [Debye] | 5.17893 |
Total Energy | -1400.16244938 | Eh |
CPCM Dielectric | -0.02950842 | Eh |
Nuclear Repulsion | 2125.87488054 | Eh |
Dispersion correction | -0.027490006 | Eh |