Title: | Alizarin_neutral_opt+freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286261 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Berraud-Pache, Romain |
Formula: | C14H8O4 |
Calculation type: | Geometry optimization Minimum |
Method: | DFT ( PBE0 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C6 | 1.344450 |
O1 | H20 | 0.961731 |
O2 | C5 | 1.322477 |
O2 | H22 | 0.994086 |
O3 | C12 | 1.233678 |
O4 | C9 | 1.215304 |
C5 | C6 | 1.413068 |
C5 | C11 | 1.402334 |
C6 | C7 | 1.381120 |
C7 | C8 | 1.389433 |
C7 | H19 | 1.086228 |
C8 | C10 | 1.378842 |
C8 | H21 | 1.082270 |
C9 | C15 | 1.485276 |
C9 | C10 | 1.474795 |
C10 | C11 | 1.410535 |
C11 | C12 | 1.457455 |
C12 | C14 | 1.475547 |
C13 | C14 | 1.391341 |
C13 | C17 | 1.382731 |
C13 | H23 | 1.082807 |
C14 | C15 | 1.397394 |
C15 | C16 | 1.389388 |
C16 | C18 | 1.383425 |
C16 | H26 | 1.083017 |
C17 | C18 | 1.390918 |
C17 | H24 | 1.083628 |
C18 | H25 | 1.083767 |
Value | Units | |
---|---|---|
Total Energy | -838.48395279 | Eh |
Nuclear Repulsion | 1231.09485574 | Eh |
Electronic Energy | -2069.57880853 | Eh |
One Electron Energy | -3586.88172487 | Eh |
Two Electron Energy | 1517.30291634 | Eh |
Potential Energy | -1674.14724521 | Eh |
Kinetic Energy | 835.66329242 | Eh |
Virial Ratio | 2.00337536 | |
Dispersion correction | -0.032221233 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -2.85098 | 2.96635 | 0.11536 |
y | 2.72795 | -2.38072 | 0.34723 |
z | -0.01426 | 0.01219 | -0.00207 |
μ [Debye] | 0.93004 |
Total Energy | -838.48395279 | Eh |
Nuclear Repulsion | 1231.09485574 | Eh |
Zero point vibrational energy | 0.19041456 | Eh |
Dispersion correction | -0.032221233 | Eh |