Title: | pethoxamid_CONF386_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/265120 |
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 | 1.788930 |
O2 | C16 | 1.403610 |
O2 | C9 | 1.398053 |
O3 | C10 | 1.208102 |
N4 | C6 | 1.456682 |
N4 | C5 | 1.418892 |
N4 | C10 | 1.368147 |
C5 | C8 | 1.482159 |
C5 | C7 | 1.343409 |
C6 | C9 | 1.513857 |
C6 | H22 | 1.093777 |
C6 | H21 | 1.087498 |
C7 | C12 | 1.499979 |
C7 | C11 | 1.498430 |
C8 | C13 | 1.394825 |
C8 | C14 | 1.393544 |
C9 | H23 | 1.101605 |
C9 | H24 | 1.099426 |
C10 | C15 | 1.523591 |
C11 | H26 | 1.094446 |
C11 | H27 | 1.092579 |
C11 | H25 | 1.086318 |
C12 | H28 | 1.092937 |
C12 | H29 | 1.092800 |
C12 | H30 | 1.086859 |
C13 | C17 | 1.385204 |
C13 | H31 | 1.082964 |
C14 | C18 | 1.386598 |
C14 | H32 | 1.083028 |
C15 | H34 | 1.087533 |
C15 | H33 | 1.083852 |
C16 | C20 | 1.519812 |
C16 | H35 | 1.100726 |
C16 | H36 | 1.091757 |
C17 | C19 | 1.388088 |
C17 | H37 | 1.081979 |
C18 | C19 | 1.386410 |
C18 | H38 | 1.082131 |
C19 | H39 | 1.082015 |
C20 | H41 | 1.090811 |
C20 | H40 | 1.090671 |
C20 | H42 | 1.090226 |
Value | Units | |
---|---|---|
Total Energy | -1288.42385959 | Eh |
Nuclear Repulsion | 1778.68349706 | Eh |
Electronic Energy | -3067.10735665 | Eh |
One Electron Energy | -5295.38365561 | Eh |
Two Electron Energy | 2228.27629896 | Eh |
Potential Energy | -2572.44862447 | Eh |
Kinetic Energy | 1284.02476488 | Eh |
Virial Ratio | 2.00342602 | |
Dispersion correction | -0.023853658 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.37949 | 13.73483 | 0.35534 |
y | -22.18755 | 20.67618 | -1.51136 |
z | -16.16091 | 14.60859 | -1.55231 |
μ [Debye] | 5.58048 |
Total Energy | -1288.42385959 | Eh |
Nuclear Repulsion | 1778.68349706 | Eh |
Dispersion correction | -0.023853658 | Eh |