Title: | pethoxamid_CONF3_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/265139 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H22ClNO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.787458 |
O2 | C16 | 1.410778 |
O2 | C9 | 1.395480 |
O3 | C10 | 1.212475 |
N4 | C6 | 1.458771 |
N4 | C5 | 1.427762 |
N4 | C10 | 1.365172 |
C5 | C8 | 1.480890 |
C5 | C7 | 1.344189 |
C6 | C9 | 1.522831 |
C6 | H21 | 1.090984 |
C6 | H22 | 1.088133 |
C7 | C12 | 1.500036 |
C7 | C11 | 1.497738 |
C8 | C13 | 1.396900 |
C8 | C14 | 1.395995 |
C9 | H23 | 1.101489 |
C9 | H24 | 1.093801 |
C10 | C15 | 1.520770 |
C11 | H25 | 1.093815 |
C11 | H27 | 1.092264 |
C11 | H26 | 1.087404 |
C12 | H30 | 1.092974 |
C12 | H29 | 1.092886 |
C12 | H28 | 1.086905 |
C13 | C17 | 1.385041 |
C13 | H31 | 1.082047 |
C14 | C18 | 1.386343 |
C14 | H32 | 1.081299 |
C15 | H34 | 1.087729 |
C15 | H33 | 1.086155 |
C16 | C20 | 1.511725 |
C16 | H35 | 1.099991 |
C16 | H36 | 1.094316 |
C17 | C19 | 1.386945 |
C17 | H37 | 1.082135 |
C18 | C19 | 1.386927 |
C18 | H38 | 1.082115 |
C19 | H39 | 1.082032 |
C20 | H41 | 1.089829 |
C20 | H40 | 1.089824 |
C20 | H42 | 1.089684 |
Value | Units | |
---|---|---|
Total Energy | -1288.42542727 | Eh |
Nuclear Repulsion | 1816.22645943 | Eh |
Electronic Energy | -3104.65188671 | Eh |
One Electron Energy | -5370.75089505 | Eh |
Two Electron Energy | 2266.09900834 | Eh |
Potential Energy | -2572.45149156 | Eh |
Kinetic Energy | 1284.02606429 | Eh |
Virial Ratio | 2.00342623 | |
Dispersion correction | -0.024513943 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.55672 | 8.97239 | 0.41567 |
y | -15.82883 | 15.30226 | -0.52657 |
z | -6.87293 | 6.03224 | -0.84070 |
μ [Debye] | 2.73385 |
Total Energy | -1288.42542727 | Eh |
Nuclear Repulsion | 1816.22645943 | Eh |
Dispersion correction | -0.024513943 | Eh |