GENERAL INFO
| Title: | /Benzylpyridinium/DFT pOiPr_BP_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197797 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C15H18NO |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401843 |
| C1 | C6 | 1.396476 |
| C1 | O25 | 1.333712 |
| C2 | C3 | 1.374717 |
| C2 | H7 | 1.081681 |
| C3 | C4 | 1.397732 |
| C3 | H8 | 1.084873 |
| C4 | C11 | 1.490473 |
| C4 | C5 | 1.388599 |
| C5 | C6 | 1.385636 |
| C5 | H9 | 1.084798 |
| C6 | H10 | 1.079657 |
| C11 | N24 | 1.512698 |
| C11 | H12 | 1.089666 |
| C11 | H13 | 1.089391 |
| C14 | C16 | 1.372182 |
| C14 | N24 | 1.344133 |
| C14 | H17 | 1.081526 |
| C15 | C18 | 1.378714 |
| C15 | N24 | 1.337702 |
| C15 | H19 | 1.080532 |
| C16 | C20 | 1.389374 |
| C16 | H21 | 1.080552 |
| C18 | C20 | 1.383822 |
| C18 | H22 | 1.080511 |
| C20 | H23 | 1.082171 |
| O25 | C26 | 1.440833 |
| C26 | C32 | 1.518273 |
| C26 | C28 | 1.513670 |
| C26 | H27 | 1.094154 |
| C28 | H31 | 1.090430 |
| C28 | H29 | 1.089912 |
| C28 | H30 | 1.089044 |
| C32 | H33 | 1.090537 |
| C32 | H34 | 1.090336 |
| C32 | H35 | 1.090143 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -712.23851288 | Eh |
| Nuclear Repulsion | 1130.22832519 | Eh |
| Electronic Energy | -1842.46683807 | Eh |
| One Electron Energy | -3189.72925830 | Eh |
| Two Electron Energy | 1347.26242023 | Eh |
| Potential Energy | -1421.19805636 | Eh |
| Kinetic Energy | 708.95954348 | Eh |
| Virial Ratio | 2.00462504 | |
| Dispersion correction | -0.013741686 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.81802 | -16.94993 | -4.13191 |
| y | 3.83243 | -3.36858 | 0.46385 |
| z | 2.22602 | -1.79330 | 0.43272 |
| μ [Debye] | 10.62554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -712.23851288 | Eh |
| Final Single Point Energy | -712.25228548 | |
| Nuclear Repulsion | 1130.22832519 | Eh |
| Zero point vibrational energy | 0.30357163 | Eh |
| Dispersion correction | -0.013741686 | Eh |
Report data
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