Title: | ipconazole_RRS_CONF25_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208305 |
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 | 1.736052 |
O2 | C6 | 1.406495 |
O2 | H35 | 0.963581 |
N3 | C12 | 1.449770 |
N3 | N4 | 1.337599 |
N3 | C17 | 1.331505 |
N4 | C22 | 1.309361 |
N5 | C22 | 1.344401 |
N5 | C17 | 1.313185 |
C6 | C7 | 1.556219 |
C6 | C8 | 1.544324 |
C6 | C12 | 1.531974 |
C7 | C9 | 1.540174 |
C7 | C11 | 1.532577 |
C7 | H24 | 1.099334 |
C8 | C13 | 1.525702 |
C8 | C10 | 1.525568 |
C8 | H25 | 1.099175 |
C9 | C10 | 1.541099 |
C9 | H27 | 1.092874 |
C9 | H26 | 1.089368 |
C10 | H28 | 1.093198 |
C10 | H29 | 1.090409 |
C11 | C15 | 1.527588 |
C11 | C14 | 1.525888 |
C11 | H30 | 1.096465 |
C12 | H32 | 1.089739 |
C12 | H31 | 1.088130 |
C13 | C16 | 1.505145 |
C13 | H33 | 1.095162 |
C13 | H34 | 1.090641 |
C14 | H37 | 1.093061 |
C14 | H38 | 1.092085 |
C14 | H36 | 1.088509 |
C15 | H39 | 1.092816 |
C15 | H40 | 1.091253 |
C15 | H41 | 1.090131 |
C16 | C19 | 1.394776 |
C16 | C18 | 1.389450 |
C17 | H42 | 1.076653 |
C18 | C20 | 1.387904 |
C18 | H43 | 1.081854 |
C19 | C21 | 1.385722 |
C19 | H44 | 1.083566 |
C20 | C23 | 1.383842 |
C20 | H45 | 1.081394 |
C21 | C23 | 1.386488 |
C21 | H46 | 1.081426 |
C22 | H47 | 1.078576 |
CPCM Dielectric | -0.02915321Eh |
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 | -1400.15386371 | Eh |
Nuclear Repulsion | 2182.02747552 | Eh |
Electronic Energy | -3582.18133922 | Eh |
One Electron Energy | -6248.23772176 | Eh |
Two Electron Energy | 2666.05638253 | Eh |
Potential Energy | -2795.42092919 | Eh |
Kinetic Energy | 1395.26706548 | Eh |
Virial Ratio | 2.00350241 | |
Dispersion correction | -0.029021624 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -46.23214 | 43.54127 | -2.69087 |
y | 3.35063 | -1.68452 | 1.66611 |
z | -2.19279 | 2.03335 | -0.15945 |
μ [Debye] | 8.05478 |
Total Energy | -1400.15386371 | Eh |
CPCM Dielectric | -0.02915321 | Eh |
Nuclear Repulsion | 2182.02747552 | Eh |
Dispersion correction | -0.029021624 | Eh |