Title: | pethoxamid_CONF405_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/265114 |
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 | 1.787572 |
O2 | C16 | 1.403687 |
O2 | C9 | 1.402174 |
O3 | C10 | 1.210074 |
N4 | C6 | 1.461159 |
N4 | C5 | 1.422064 |
N4 | C10 | 1.363573 |
C5 | C8 | 1.482245 |
C5 | C7 | 1.341218 |
C6 | C9 | 1.521849 |
C6 | H22 | 1.090578 |
C6 | H21 | 1.090446 |
C7 | C12 | 1.499508 |
C7 | C11 | 1.498885 |
C8 | C13 | 1.394930 |
C8 | C14 | 1.392215 |
C9 | H24 | 1.098305 |
C9 | H23 | 1.096631 |
C10 | C15 | 1.521979 |
C11 | H25 | 1.094176 |
C11 | H26 | 1.091954 |
C11 | H27 | 1.087587 |
C12 | H28 | 1.092872 |
C12 | H30 | 1.092750 |
C12 | H29 | 1.086890 |
C13 | C17 | 1.384750 |
C13 | H31 | 1.083385 |
C14 | C18 | 1.387196 |
C14 | H32 | 1.082996 |
C15 | H34 | 1.088138 |
C15 | H33 | 1.084575 |
C16 | C20 | 1.520366 |
C16 | H36 | 1.099789 |
C16 | H35 | 1.091879 |
C17 | C19 | 1.388496 |
C17 | H37 | 1.082041 |
C18 | C19 | 1.385952 |
C18 | H38 | 1.082021 |
C19 | H39 | 1.081962 |
C20 | H40 | 1.090719 |
C20 | H41 | 1.090487 |
C20 | H42 | 1.090273 |
Value | Units | |
---|---|---|
Total Energy | -1288.42372085 | Eh |
Nuclear Repulsion | 1767.47131787 | Eh |
Electronic Energy | -3055.89503872 | Eh |
One Electron Energy | -5272.88734163 | Eh |
Two Electron Energy | 2216.99230291 | Eh |
Potential Energy | -2572.44178641 | Eh |
Kinetic Energy | 1284.01806556 | Eh |
Virial Ratio | 2.00343115 | |
Dispersion correction | -0.023190053 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.84043 | 2.12881 | 1.28839 |
y | -18.27461 | 17.54511 | -0.72950 |
z | -8.50763 | 7.60726 | -0.90037 |
μ [Debye] | 4.40456 |
Total Energy | -1288.42372085 | Eh |
Nuclear Repulsion | 1767.47131787 | Eh |
Dispersion correction | -0.023190053 | Eh |