GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430266 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.211256 |
| O2 | C19 | 1.318036 |
| O2 | C21 | 1.428949 |
| O3 | C19 | 1.204565 |
| N4 | C12 | 1.272751 |
| N4 | C6 | 1.457602 |
| N5 | C12 | 1.385104 |
| N5 | H32 | 1.010833 |
| N5 | C8 | 1.364500 |
| C6 | C8 | 1.527343 |
| C6 | C9 | 1.527624 |
| C6 | C7 | 1.549384 |
| C7 | H22 | 1.095496 |
| C7 | C10 | 1.524644 |
| C7 | C11 | 1.525311 |
| C9 | H24 | 1.090675 |
| C9 | H23 | 1.089119 |
| C9 | H25 | 1.090882 |
| C10 | H28 | 1.090577 |
| C10 | H26 | 1.091913 |
| C10 | H27 | 1.090051 |
| C11 | H30 | 1.089929 |
| C11 | H29 | 1.091150 |
| C11 | H31 | 1.092810 |
| C12 | C13 | 1.464659 |
| C13 | C15 | 1.390128 |
| C13 | C14 | 1.398691 |
| C14 | C16 | 1.383992 |
| C14 | C19 | 1.494954 |
| C15 | C18 | 1.386180 |
| C15 | H33 | 1.082611 |
| C16 | H34 | 1.084377 |
| C16 | C17 | 1.394947 |
| C17 | C18 | 1.389407 |
| C17 | C20 | 1.496803 |
| C18 | H35 | 1.082822 |
| C20 | H37 | 1.091107 |
| C20 | H36 | 1.088984 |
| C20 | H38 | 1.091500 |
| C21 | H39 | 1.086473 |
| C21 | H41 | 1.091239 |
| C21 | H40 | 1.090474 |
Solvation input
| CPCM Dielectric | -0.03576165Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.08168057 | Eh |
| Nuclear Repulsion | 1744.34471481 | Eh |
| Electronic Energy | -2701.42639538 | Eh |
| One Electron Energy | -4767.56287265 | Eh |
| Two Electron Energy | 2066.13647727 | Eh |
| Potential Energy | -1909.97082807 | Eh |
| Kinetic Energy | 952.88914750 | Eh |
| Virial Ratio | 2.00439981 | |
| Dispersion correction | -0.021041415 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.70048 | 7.90641 | 2.20592 |
| y | 6.67870 | -7.51572 | -0.83703 |
| z | -3.95102 | 3.35940 | -0.59162 |
| μ [Debye] | 6.18275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08168057 | Eh |
| Final Single Point Energy | -957.10272198 | |
| CPCM Dielectric | -0.03576165 | Eh |
| Nuclear Repulsion | 1744.34471481 | Eh |
| Dispersion correction | -0.021041415 | Eh |
Report data
This HTML file
