GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBG_Ag_299frag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291997 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C12H16O2Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.490553 |
| C1 | C3 | 1.405841 |
| C1 | O9 | 1.259493 |
| C2 | C7 | 1.467723 |
| C2 | C28 | 1.333574 |
| C3 | C8 | 1.372677 |
| C3 | H4 | 1.081430 |
| C5 | C8 | 1.429901 |
| C5 | C7 | 1.350220 |
| C5 | H6 | 1.082799 |
| C7 | O10 | 1.333304 |
| C8 | C12 | 1.499644 |
| O9 | Ag31 | 2.105944 |
| O10 | H11 | 0.960210 |
| C12 | C15 | 1.538024 |
| C12 | H14 | 1.091541 |
| C12 | H13 | 1.091035 |
| C15 | C18 | 1.524699 |
| C15 | H16 | 1.092342 |
| C15 | H17 | 1.092177 |
| C18 | C21 | 1.527581 |
| C18 | H19 | 1.096241 |
| C18 | H20 | 1.094564 |
| C21 | C24 | 1.524486 |
| C21 | H23 | 1.093736 |
| C21 | H22 | 1.092055 |
| C24 | H26 | 1.092892 |
| C24 | H25 | 1.091025 |
| C24 | H27 | 1.089701 |
| C28 | H30 | 1.082813 |
| C28 | H29 | 1.081101 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -764.15976605 | Eh |
| Nuclear Repulsion | 1145.90137477 | Eh |
| Electronic Energy | -1910.06114082 | Eh |
| One Electron Energy | -3357.64958202 | Eh |
| Two Electron Energy | 1447.58844120 | Eh |
| Potential Energy | -1435.29781992 | Eh |
| Kinetic Energy | 671.13805386 | Eh |
| Virial Ratio | 2.13860295 | |
| Dispersion correction | -0.013106186 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 217.82321 | -219.53470 | -1.71149 |
| y | 113.46957 | -113.29678 | 0.17280 |
| z | -53.67436 | 53.24766 | -0.42670 |
| μ [Debye] | 4.50490 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.15976605 | Eh |
| Nuclear Repulsion | 1145.90137477 | Eh |
| Zero point vibrational energy | 0.25881325 | Eh |
| Dispersion correction | -0.013106186 | Eh |
Report data
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