GENERAL INFO
| Title: | /Relaxed_PES_Scans/4-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_Scan |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197776 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H11O |
| Calculation type: | Geometry optimization Restricted |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.468438 |
| C1 | C6 | 1.468392 |
| C1 | O14 | 1.225386 |
| C2 | C3 | 1.336662 |
| C2 | H7 | 1.082431 |
| C3 | C4 | 1.457827 |
| C3 | H8 | 1.084048 |
| C4 | C5 | 1.457844 |
| C4 | C11 | 1.337903 |
| C5 | C6 | 1.336611 |
| C5 | H9 | 1.084044 |
| C6 | H10 | 1.082417 |
| C11 | H12 | 1.082778 |
| C11 | H13 | 1.082776 |
| C15 | C18 | 1.379601 |
| C15 | H21 | 1.285517 |
| C15 | H17 | 1.085357 |
| C15 | H16 | 1.085338 |
| C18 | H21 | 1.340470 |
| C18 | H20 | 1.087063 |
| C18 | H19 | 1.086869 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.55228638 | Eh |
| Nuclear Repulsion | 491.48940065 | Eh |
| Electronic Energy | -916.04168703 | Eh |
| One Electron Energy | -1534.87802782 | Eh |
| Two Electron Energy | 618.83634080 | Eh |
| Potential Energy | -847.14459516 | Eh |
| Kinetic Energy | 422.59230878 | Eh |
| Virial Ratio | 2.00463799 | |
| Dispersion correction | -0.004386197 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.77214 | -3.51498 | 7.25716 |
| y | -0.58590 | -0.05605 | -0.64195 |
| z | -0.33598 | 0.16395 | -0.17202 |
| μ [Debye] | 18.52343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.55228638 | Eh |
| Nuclear Repulsion | 491.48940065 | Eh |
| Dispersion correction | -0.004386197 | Eh |
Report data
This HTML file
