GENERAL INFO
| Title: | /Benzylium/DFT pOEt_Benzylium_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197816 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H11O |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.428879 |
| C1 | C6 | 1.426981 |
| C1 | O14 | 1.289233 |
| C2 | C3 | 1.346622 |
| C2 | H7 | 1.081273 |
| C3 | C4 | 1.445450 |
| C3 | H8 | 1.083118 |
| C4 | C5 | 1.443003 |
| C4 | C11 | 1.347372 |
| C5 | C6 | 1.351541 |
| C5 | H9 | 1.083437 |
| C6 | H10 | 1.079520 |
| C11 | H12 | 1.083537 |
| C11 | H13 | 1.083499 |
| O14 | C15 | 1.458834 |
| C15 | C18 | 1.504590 |
| C15 | H16 | 1.091026 |
| C15 | H17 | 1.091025 |
| C18 | H19 | 1.089755 |
| C18 | H20 | 1.088843 |
| C18 | H21 | 1.088843 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.55231322 | Eh |
| Nuclear Repulsion | 491.97093079 | Eh |
| Electronic Energy | -916.52324401 | Eh |
| One Electron Energy | -1535.81201827 | Eh |
| Two Electron Energy | 619.28877426 | Eh |
| Potential Energy | -847.18052799 | Eh |
| Kinetic Energy | 422.62821477 | Eh |
| Virial Ratio | 2.00455270 | |
| Dispersion correction | -0.005822838 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.55975 | -6.74467 | -1.18491 |
| y | -2.03304 | 1.49050 | -0.54254 |
| z | 0.00023 | -0.00036 | -0.00013 |
| μ [Debye] | 3.31250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.55231322 | Eh |
| Nuclear Repulsion | 491.97093079 | Eh |
| Zero point vibrational energy | 0.18018802 | Eh |
| Dispersion correction | -0.005822838 | Eh |
Report data
This HTML file
