GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430237 |
| 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 | 1.214686 |
| O2 | C21 | 1.429341 |
| O2 | C19 | 1.319985 |
| O3 | C19 | 1.207017 |
| N4 | C12 | 1.273869 |
| N4 | C6 | 1.457128 |
| N5 | C12 | 1.384990 |
| N5 | C8 | 1.360956 |
| N5 | H32 | 1.010832 |
| C6 | C9 | 1.529148 |
| C6 | C7 | 1.545364 |
| C6 | C8 | 1.524716 |
| C7 | H22 | 1.094628 |
| C7 | C10 | 1.524135 |
| C7 | C11 | 1.524598 |
| C9 | H25 | 1.090076 |
| C9 | H24 | 1.088787 |
| C9 | H23 | 1.090696 |
| C10 | H28 | 1.089396 |
| C10 | H27 | 1.090862 |
| C10 | H26 | 1.089707 |
| C11 | H30 | 1.090079 |
| C11 | H29 | 1.090504 |
| C11 | H31 | 1.092225 |
| C12 | C13 | 1.463139 |
| C13 | C15 | 1.390232 |
| C13 | C14 | 1.399095 |
| C14 | C16 | 1.384985 |
| C14 | C19 | 1.491813 |
| C15 | C18 | 1.385944 |
| C15 | H33 | 1.082526 |
| C16 | H34 | 1.083764 |
| C16 | C17 | 1.394042 |
| C17 | C20 | 1.496454 |
| C17 | C18 | 1.389886 |
| C18 | H35 | 1.082532 |
| C20 | H36 | 1.088634 |
| C20 | H38 | 1.090128 |
| C20 | H37 | 1.091419 |
| C21 | H39 | 1.089492 |
| C21 | H40 | 1.085539 |
| C21 | H41 | 1.089351 |
Solvation input
| CPCM Dielectric | -0.04529978Eh |
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 | -957.07770301 | Eh |
| Nuclear Repulsion | 1744.44057863 | Eh |
| Electronic Energy | -2701.51828164 | Eh |
| One Electron Energy | -4767.43182986 | Eh |
| Two Electron Energy | 2065.91354822 | Eh |
| Potential Energy | -1909.98815923 | Eh |
| Kinetic Energy | 952.91045622 | Eh |
| Virial Ratio | 2.00437318 | |
| Dispersion correction | -0.021193916 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.12756 | 9.88464 | 1.75708 |
| y | 3.24240 | -4.33817 | -1.09577 |
| z | 3.94813 | -4.80329 | -0.85516 |
| μ [Debye] | 5.69461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07770301 | Eh |
| Final Single Point Energy | -957.09889693 | |
| CPCM Dielectric | -0.04529978 | Eh |
| Nuclear Repulsion | 1744.44057863 | Eh |
| Dispersion correction | -0.021193916 | Eh |
Report data
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