Title: | /Testing_functionals_for_UV 1_wB97x_Closed_opt |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321367 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Dietrich, Fabian |
Formula: | C18H12O3 |
Calculation type: | Geometry optimization |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.341258 |
C1 | H22 | 1.083949 |
C1 | C2 | 1.459989 |
C2 | H23 | 1.083580 |
C2 | C3 | 1.332947 |
C3 | C4 | 1.501870 |
C3 | H24 | 1.083818 |
C4 | C5 | 1.522457 |
C4 | C15 | 1.548898 |
C4 | H25 | 1.103737 |
C5 | C7 | 1.348939 |
C5 | C6 | 1.452604 |
C6 | H26 | 1.084287 |
C7 | H27 | 1.082559 |
C7 | C8 | 1.439255 |
C8 | C11 | 1.338792 |
C8 | C9 | 1.491974 |
C9 | O13 | 1.189679 |
C9 | O10 | 1.380043 |
O10 | C12 | 1.399302 |
C11 | C12 | 1.482127 |
C11 | C15 | 1.497429 |
C12 | O14 | 1.188409 |
C15 | H28 | 1.099124 |
C15 | C16 | 1.515705 |
C16 | C17 | 1.392718 |
C16 | C21 | 1.389595 |
C17 | C18 | 1.387010 |
C17 | H29 | 1.085268 |
C18 | C19 | 1.390420 |
C18 | H30 | 1.083769 |
C19 | C20 | 1.387641 |
C19 | H31 | 1.083648 |
C20 | H32 | 1.083838 |
C20 | C21 | 1.389882 |
C21 | H33 | 1.084856 |
Value | Units | |
---|---|---|
Total Energy | -919.39332644 | Eh |
Nuclear Repulsion | 1559.77290801 | Eh |
Electronic Energy | -2479.16623445 | Eh |
One Electron Energy | -4344.29608087 | Eh |
Two Electron Energy | 1865.12984643 | Eh |
Potential Energy | -1834.54715368 | Eh |
Kinetic Energy | 915.15382724 | Eh |
Virial Ratio | 2.00463255 | |
Dispersion correction | -0.089727850 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.39265 | 11.20321 | -2.18944 |
y | -11.02311 | 10.19066 | -0.83245 |
z | 5.54285 | -4.72259 | 0.82026 |
μ [Debye] | 6.30831 |
Total Energy | -919.39332644 | Eh |
Nuclear Repulsion | 1559.77290801 | Eh |
Dispersion correction | -0.089727850 | Eh |