Title: | 2a_S0_opt |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478878 |
Program: | Orca 6.0.1 - RELEASE |
Author: | Hölter, Niklas |
Formula: | C13H14O2 |
Calculation type: | Geometry optimization Minimum |
Method: | DFT ( M062X ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C2 | 1.211061 |
C2 | O3 | 1.334961 |
C2 | C5 | 1.469755 |
O3 | C4 | 1.430984 |
C4 | H17 | 1.088737 |
C4 | H16 | 1.085321 |
C4 | H18 | 1.088677 |
C5 | C6 | 1.494154 |
C5 | C15 | 1.520156 |
C5 | C7 | 1.562469 |
C6 | H19 | 1.084784 |
C6 | H20 | 1.080976 |
C6 | C7 | 1.488709 |
C7 | C8 | 1.480868 |
C7 | C14 | 1.529880 |
C8 | C13 | 1.396140 |
C8 | C9 | 1.399270 |
C9 | H21 | 1.081401 |
C9 | C10 | 1.386968 |
C10 | H22 | 1.082893 |
C10 | C11 | 1.390888 |
C11 | C12 | 1.387735 |
C11 | H23 | 1.082488 |
C12 | H24 | 1.082825 |
C12 | C13 | 1.389908 |
C13 | H25 | 1.082153 |
C14 | H27 | 1.086977 |
C14 | H26 | 1.090241 |
C14 | C15 | 1.552067 |
C15 | H29 | 1.086422 |
C15 | H28 | 1.090095 |
CPCM Dielectric | -0.01233087082935Eh |
Parameters: |
|
Epsilon | 36.7630 |
Refrac | 1.3442 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.8240 |
C | 2.0400 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -654.20517190089583 | Eh |
Nuclear Repulsion | 975.45198735881854 | Eh |
Electronic Energy | -1629.64482841757149 | Eh |
One Electron Energy | -2823.21464353681358 | Eh |
Two Electron Energy | 1193.56981511924209 | Eh |
Potential Energy | -1305.37592823233126 | Eh |
Kinetic Energy | 651.17075633143554 | Eh |
Virial Ratio | 2.00465993833408 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.526591394 | 0.288595786 | -0.237995608 |
y | -2.568116511 | 1.790699275 | -0.777417236 |
z | -2.710799326 | 1.982904260 | -0.727895067 |
μ [Debye] | 2.773765174 |
Total Energy | -654.2051719 | Eh |
Dispersion correction | -0.00147198 | Eh |
Final Single Point Energy | -654.20818169 | Eh |
CPCM Dielectric | -0.01233087 | Eh |
Nuclear Repulsion | 975.45198736 | Eh |
Zero point vibrational energy | 0.24254437 | Eh |
Total enthalpy | -653.95161411 | Eh |
Electronic entropy | 0 | Eh |
Vibrational entropy | 0.01770646 | Eh |
Rotational entropy | 0.01519815 | Eh |
Translational entropy | 0.01986879 | Eh |
Final entropy | 0.05277339 | Eh |
Final Gibbs free energy | -654.0043875 | Eh |