GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430170 |
| 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 | 1.210755 |
| O2 | C21 | 1.428438 |
| O2 | C19 | 1.320238 |
| O3 | C19 | 1.204446 |
| N4 | C12 | 1.272072 |
| N4 | C6 | 1.453436 |
| N5 | C12 | 1.384613 |
| N5 | H32 | 1.010785 |
| N5 | C8 | 1.364505 |
| C6 | C8 | 1.527180 |
| C6 | C9 | 1.530366 |
| C6 | C7 | 1.543610 |
| C7 | H22 | 1.095242 |
| C7 | C11 | 1.524231 |
| C7 | C10 | 1.525845 |
| C9 | H24 | 1.088548 |
| C9 | H23 | 1.090326 |
| C9 | H25 | 1.090869 |
| C10 | H28 | 1.091386 |
| C10 | H27 | 1.091936 |
| C10 | H26 | 1.091007 |
| C11 | H31 | 1.091006 |
| C11 | H29 | 1.090977 |
| C11 | H30 | 1.090020 |
| C12 | C13 | 1.465708 |
| C13 | C15 | 1.391327 |
| C13 | C14 | 1.395557 |
| C14 | C19 | 1.493518 |
| C14 | C17 | 1.387596 |
| C15 | C16 | 1.390266 |
| C15 | H33 | 1.083998 |
| C16 | C18 | 1.392048 |
| C16 | C20 | 1.497729 |
| C17 | H34 | 1.082938 |
| C17 | C18 | 1.385524 |
| C18 | H35 | 1.083409 |
| C20 | H36 | 1.092029 |
| C20 | H37 | 1.089199 |
| C20 | H38 | 1.090136 |
| C21 | H40 | 1.086307 |
| C21 | H41 | 1.090507 |
| C21 | H39 | 1.089926 |
Solvation input
| CPCM Dielectric | -0.03654688Eh |
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 | -957.08254575 | Eh |
| Nuclear Repulsion | 1747.66347229 | Eh |
| Electronic Energy | -2704.74601803 | Eh |
| One Electron Energy | -4774.08316450 | Eh |
| Two Electron Energy | 2069.33714647 | Eh |
| Potential Energy | -1909.98647160 | Eh |
| Kinetic Energy | 952.90392585 | Eh |
| Virial Ratio | 2.00438514 | |
| Dispersion correction | -0.020870412 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.65986 | 8.62140 | 1.96154 |
| y | -4.25568 | 4.94606 | 0.69039 |
| z | -9.76772 | 8.53103 | -1.23668 |
| μ [Debye] | 6.14972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08254575 | Eh |
| Final Single Point Energy | -957.10341616 | |
| CPCM Dielectric | -0.03654688 | Eh |
| Nuclear Repulsion | 1747.66347229 | Eh |
| Dispersion correction | -0.020870412 | Eh |
Report data
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