GENERAL INFO
| Title: | Aprime |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479865 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C13H11O |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.435912 |
| C1 | C4 | 1.391483 |
| C1 | H9 | 1.100062 |
| C2 | H10 | 1.102267 |
| C2 | C3 | 1.364670 |
| C3 | C5 | 1.497545 |
| C3 | H11 | 1.099860 |
| C4 | H12 | 1.099675 |
| C4 | C6 | 1.432448 |
| C5 | C7 | 1.540693 |
| C5 | H8 | 1.103667 |
| C5 | H25 | 1.111655 |
| C6 | C7 | 1.446485 |
| C6 | C14 | 1.480778 |
| C7 | O13 | 1.251271 |
| C14 | C16 | 1.420299 |
| C14 | C15 | 1.420532 |
| C15 | H18 | 1.096176 |
| C15 | C17 | 1.397089 |
| C16 | H20 | 1.091514 |
| C16 | C19 | 1.398440 |
| C17 | H22 | 1.098187 |
| C17 | C21 | 1.401943 |
| C19 | C21 | 1.401000 |
| C19 | H23 | 1.098477 |
| C21 | H24 | 1.096975 |
Solvation input
| CPCM Dielectric | -0.07450002301631Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -576.53798565906322 | Eh |
| Nuclear Repulsion | 792.69688986458573 | Eh |
| Electronic Energy | -1369.16037550063265 | Eh |
| One Electron Energy | -2368.63328339050895 | Eh |
| Two Electron Energy | 999.47290788987618 | Eh |
| Potential Energy | -1147.05001701365836 | Eh |
| Kinetic Energy | 570.51203135459525 | Eh |
| Virial Ratio | 2.01056236148107 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.962808735 | 0.439201770 | -1.523606965 |
| y | -3.223329787 | 3.199785750 | -0.023544038 |
| z | -0.231322657 | -0.240621412 | -0.471944069 |
| μ [Debye] | 4.054676703 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -576.53798566 | Eh |
| Final Single Point Energy | -576.53798566 | Eh |
| CPCM Dielectric | -0.07450002 | Eh |
| Nuclear Repulsion | 792.69688986 | Eh |
| Zero point vibrational energy | 0.1988633 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -576.32712173 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01359875 | Eh |
| Rotational entropy | 0.01496268 | Eh |
| Translational entropy | 0.0197289 | Eh |
| Final entropy | 0.04829033 | Eh |
| Final Gibbs free energy | -576.37541206 | Eh |
Report data
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