GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBG_Ag_193frag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291998 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C12H17O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.460190 |
| C1 | C3 | 1.366142 |
| C1 | O9 | 1.319630 |
| C2 | C7 | 1.459294 |
| C2 | C29 | 1.341884 |
| C3 | C8 | 1.405030 |
| C3 | H4 | 1.082949 |
| C5 | C8 | 1.401395 |
| C5 | C7 | 1.369028 |
| C5 | H6 | 1.082527 |
| C7 | O10 | 1.318092 |
| C8 | C12 | 1.493565 |
| O9 | H28 | 0.961508 |
| O10 | H11 | 0.961718 |
| C12 | C15 | 1.541274 |
| C12 | H14 | 1.092475 |
| C12 | H13 | 1.090134 |
| C15 | C18 | 1.524711 |
| C15 | H17 | 1.092299 |
| C15 | H16 | 1.091875 |
| C18 | C21 | 1.527582 |
| C18 | H19 | 1.096500 |
| C18 | H20 | 1.094629 |
| C21 | C24 | 1.524202 |
| C21 | H23 | 1.093630 |
| C21 | H22 | 1.091815 |
| C24 | H26 | 1.092747 |
| C24 | H25 | 1.091176 |
| C24 | H27 | 1.089411 |
| C29 | H31 | 1.081771 |
| C29 | H30 | 1.081759 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -617.75388187 | Eh |
| Nuclear Repulsion | 889.29478742 | Eh |
| Electronic Energy | -1507.04866930 | Eh |
| One Electron Energy | -2586.33389975 | Eh |
| Two Electron Energy | 1079.28523046 | Eh |
| Potential Energy | -1232.13640187 | Eh |
| Kinetic Energy | 614.38251999 | Eh |
| Virial Ratio | 2.00548740 | |
| Dispersion correction | -0.011951573 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.81925 | 22.51894 | 1.69969 |
| y | 1.81011 | -1.97717 | -0.16706 |
| z | -2.62417 | 3.05084 | 0.42667 |
| μ [Debye] | 4.47451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -617.75388187 | Eh |
| Nuclear Repulsion | 889.29478742 | Eh |
| Zero point vibrational energy | 0.27113725 | Eh |
| Dispersion correction | -0.011951573 | Eh |
Report data
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