GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430179 |
| 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 | 1.211210 |
| O2 | C21 | 1.429119 |
| O2 | C19 | 1.319370 |
| O3 | C19 | 1.204915 |
| N4 | C12 | 1.271537 |
| N4 | C6 | 1.456357 |
| N5 | C12 | 1.383566 |
| N5 | H32 | 1.010788 |
| N5 | C8 | 1.365356 |
| C6 | C7 | 1.547665 |
| C6 | C9 | 1.528139 |
| C6 | C8 | 1.527637 |
| C7 | C11 | 1.525689 |
| C7 | C10 | 1.524060 |
| C7 | H22 | 1.095312 |
| C9 | H23 | 1.090533 |
| C9 | H25 | 1.088728 |
| C9 | H24 | 1.090735 |
| C10 | H27 | 1.091225 |
| C10 | H28 | 1.089753 |
| C10 | H26 | 1.090270 |
| C11 | H31 | 1.090461 |
| C11 | H29 | 1.092782 |
| C11 | H30 | 1.091068 |
| C12 | C13 | 1.466399 |
| C13 | C15 | 1.390848 |
| C13 | C14 | 1.395098 |
| C14 | C17 | 1.387641 |
| C14 | C19 | 1.493063 |
| C15 | C16 | 1.390764 |
| C15 | H33 | 1.084094 |
| C16 | C18 | 1.392313 |
| C16 | C20 | 1.497993 |
| C17 | H34 | 1.082905 |
| C17 | C18 | 1.385804 |
| C18 | H35 | 1.083400 |
| C20 | H38 | 1.090067 |
| C20 | H36 | 1.089303 |
| C20 | H37 | 1.092041 |
| C21 | H41 | 1.086456 |
| C21 | H39 | 1.090451 |
| C21 | H40 | 1.089926 |
Solvation input
| CPCM Dielectric | -0.03585297Eh |
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 | -957.08138373 | Eh |
| Nuclear Repulsion | 1740.72843270 | Eh |
| Electronic Energy | -2697.80981643 | Eh |
| One Electron Energy | -4760.23584777 | Eh |
| Two Electron Energy | 2062.42603134 | Eh |
| Potential Energy | -1909.98284537 | Eh |
| Kinetic Energy | 952.90146164 | Eh |
| Virial Ratio | 2.00438652 | |
| Dispersion correction | -0.020783064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.68502 | 11.64364 | 1.95861 |
| y | -0.47071 | 1.29897 | 0.82827 |
| z | -8.86015 | 7.70425 | -1.15590 |
| μ [Debye] | 6.15215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08138373 | Eh |
| Final Single Point Energy | -957.10216679 | |
| CPCM Dielectric | -0.03585297 | Eh |
| Nuclear Repulsion | 1740.7284327 | Eh |
| Dispersion correction | -0.020783064 | Eh |
Report data
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