Title: | ipconazole_RSR_CONF103_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208118 |
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 | 1.734962 |
O2 | C6 | 1.416934 |
O2 | H35 | 0.963105 |
N3 | C12 | 1.443623 |
N3 | N4 | 1.336415 |
N3 | C17 | 1.332810 |
N4 | C22 | 1.308384 |
N5 | C22 | 1.345615 |
N5 | C17 | 1.311332 |
C6 | C7 | 1.539716 |
C6 | C8 | 1.539270 |
C6 | C12 | 1.531234 |
C7 | C9 | 1.539753 |
C7 | C11 | 1.535984 |
C7 | H24 | 1.097034 |
C8 | C10 | 1.535801 |
C8 | C13 | 1.525639 |
C8 | H25 | 1.093924 |
C9 | C10 | 1.544647 |
C9 | H26 | 1.092105 |
C9 | H27 | 1.089414 |
C10 | H29 | 1.093826 |
C10 | H28 | 1.089482 |
C11 | C15 | 1.527834 |
C11 | C14 | 1.526662 |
C11 | H30 | 1.096804 |
C12 | H31 | 1.090492 |
C12 | H32 | 1.090069 |
C13 | C16 | 1.502221 |
C13 | H33 | 1.093346 |
C13 | H34 | 1.091706 |
C14 | H38 | 1.091782 |
C14 | H36 | 1.091701 |
C14 | H37 | 1.087760 |
C15 | H41 | 1.092204 |
C15 | H40 | 1.091977 |
C15 | H39 | 1.091228 |
C16 | C19 | 1.393843 |
C16 | C18 | 1.391337 |
C17 | H42 | 1.078960 |
C18 | C20 | 1.388192 |
C18 | H43 | 1.083159 |
C19 | C21 | 1.386042 |
C19 | H44 | 1.083821 |
C20 | C23 | 1.384587 |
C20 | H45 | 1.081506 |
C21 | C23 | 1.386715 |
C21 | H46 | 1.081537 |
C22 | H47 | 1.078762 |
CPCM Dielectric | -0.02945677Eh |
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 | -1400.15773799 | Eh |
Nuclear Repulsion | 2115.52902811 | Eh |
Electronic Energy | -3515.68676610 | Eh |
One Electron Energy | -6114.94128060 | Eh |
Two Electron Energy | 2599.25451451 | Eh |
Potential Energy | -2795.42555498 | Eh |
Kinetic Energy | 1395.26781699 | Eh |
Virial Ratio | 2.00350465 | |
Dispersion correction | -0.027460148 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -44.69033 | 42.55646 | -2.13387 |
y | -5.71527 | 6.33865 | 0.62337 |
z | 2.76652 | -2.16138 | 0.60514 |
μ [Debye] | 5.85618 |
Total Energy | -1400.15773799 | Eh |
CPCM Dielectric | -0.02945677 | Eh |
Nuclear Repulsion | 2115.52902811 | Eh |
Dispersion correction | -0.027460148 | Eh |