GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430236 |
| 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 | 1.216291 |
| O2 | C19 | 1.319965 |
| O2 | C21 | 1.430099 |
| O3 | C19 | 1.209312 |
| N4 | C12 | 1.273108 |
| N4 | C6 | 1.459539 |
| N5 | H32 | 1.011046 |
| N5 | C12 | 1.385952 |
| N5 | C8 | 1.358197 |
| C6 | C9 | 1.526371 |
| C6 | C8 | 1.523919 |
| C6 | C7 | 1.546776 |
| C7 | C10 | 1.524482 |
| C7 | H22 | 1.094663 |
| C7 | C11 | 1.525686 |
| C9 | H25 | 1.088528 |
| C9 | H24 | 1.090503 |
| C9 | H23 | 1.090149 |
| C10 | H26 | 1.089326 |
| C10 | H28 | 1.090646 |
| C10 | H27 | 1.090126 |
| C11 | H31 | 1.092785 |
| C11 | H30 | 1.090627 |
| C11 | H29 | 1.090686 |
| C12 | C13 | 1.473808 |
| C13 | C15 | 1.389307 |
| C13 | C14 | 1.398830 |
| C14 | C16 | 1.391715 |
| C14 | C19 | 1.485195 |
| C15 | C18 | 1.384894 |
| C15 | H33 | 1.082099 |
| C16 | H34 | 1.082146 |
| C16 | C17 | 1.390200 |
| C17 | C20 | 1.497638 |
| C17 | C18 | 1.391728 |
| C18 | H35 | 1.083088 |
| C20 | H36 | 1.091370 |
| C20 | H38 | 1.088806 |
| C20 | H37 | 1.089876 |
| C21 | H41 | 1.089465 |
| C21 | H39 | 1.085703 |
| C21 | H40 | 1.089372 |
Solvation input
| CPCM Dielectric | -0.04332301Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.07857403 | Eh |
| Nuclear Repulsion | 1724.24250774 | Eh |
| Electronic Energy | -2681.32108177 | Eh |
| One Electron Energy | -4727.31619401 | Eh |
| Two Electron Energy | 2045.99511224 | Eh |
| Potential Energy | -1909.97245784 | Eh |
| Kinetic Energy | 952.89388381 | Eh |
| Virial Ratio | 2.00439156 | |
| Dispersion correction | -0.020336748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.53937 | 10.68470 | 3.14533 |
| y | -6.40832 | 5.82558 | -0.58274 |
| z | -1.06079 | 0.29947 | -0.76131 |
| μ [Debye] | 8.35795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07857403 | Eh |
| Final Single Point Energy | -957.09891078 | |
| CPCM Dielectric | -0.04332301 | Eh |
| Nuclear Repulsion | 1724.24250774 | Eh |
| Dispersion correction | -0.020336748 | Eh |
Report data
This HTML file
