GENERAL INFO
| Title: | A |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479856 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C13H10O |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.420490 |
| C1 | C4 | 1.392524 |
| C1 | H9 | 1.099680 |
| C2 | H10 | 1.098314 |
| C2 | C3 | 1.395846 |
| C3 | C5 | 1.401151 |
| C3 | H11 | 1.101577 |
| C4 | H12 | 1.099399 |
| C4 | C6 | 1.428168 |
| C5 | C7 | 1.459837 |
| C5 | H8 | 1.099028 |
| C6 | C7 | 1.478722 |
| C6 | C14 | 1.473600 |
| C7 | O13 | 1.256610 |
| C14 | C16 | 1.422729 |
| C14 | C15 | 1.422092 |
| C15 | H18 | 1.096801 |
| C15 | C17 | 1.397095 |
| C16 | H20 | 1.091359 |
| C16 | C19 | 1.396191 |
| C17 | H22 | 1.098069 |
| C17 | C21 | 1.401663 |
| C19 | C21 | 1.403850 |
| C19 | H23 | 1.098302 |
| C21 | H24 | 1.096931 |
Solvation input
| CPCM Dielectric | -0.07521059214992Eh |
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 | -575.92776182375314 | Eh |
| Nuclear Repulsion | 773.54080811405652 | Eh |
| Electronic Energy | -1349.39335934565975 | Eh |
| One Electron Energy | -2329.39515086282427 | Eh |
| Two Electron Energy | 980.00179151716452 | Eh |
| Potential Energy | -1145.86936936731490 | Eh |
| Kinetic Energy | 569.94160754356176 | Eh |
| Virial Ratio | 2.01050310102116 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.739712777 | 1.888966727 | -1.850746051 |
| y | -1.964624359 | 1.972434994 | 0.007810634 |
| z | 0.327642993 | -0.446800386 | -0.119157392 |
| μ [Debye] | 4.714004368 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -575.92776182 | Eh |
| Final Single Point Energy | -575.92776182 | Eh |
| CPCM Dielectric | -0.07521059 | Eh |
| Nuclear Repulsion | 773.54080811 | Eh |
| Zero point vibrational energy | 0.18708481 | Eh |
| <S^2> | 0.768 | (expected value: 0.75) |
| Total enthalpy | -575.72885178 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.0133352 | Eh |
| Rotational entropy | 0.01497016 | Eh |
| Translational entropy | 0.01972108 | Eh |
| Final entropy | 0.0486809 | Eh |
| Final Gibbs free energy | -575.77753267 | Eh |
Report data
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