GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430169 |
| 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 | 1.211097 |
| O2 | C21 | 1.429182 |
| O2 | C19 | 1.320718 |
| O3 | C19 | 1.206589 |
| N4 | C12 | 1.270035 |
| N4 | C6 | 1.456483 |
| N5 | C12 | 1.383944 |
| N5 | H32 | 1.010764 |
| N5 | C8 | 1.363754 |
| C6 | C9 | 1.529249 |
| C6 | C8 | 1.527576 |
| C6 | C7 | 1.543924 |
| C7 | C10 | 1.525812 |
| C7 | H22 | 1.095465 |
| C7 | C11 | 1.523832 |
| C9 | H23 | 1.090367 |
| C9 | H25 | 1.090644 |
| C9 | H24 | 1.088720 |
| C10 | H26 | 1.091886 |
| C10 | H27 | 1.091396 |
| C10 | H28 | 1.091088 |
| C11 | H30 | 1.091268 |
| C11 | H29 | 1.090955 |
| C11 | H31 | 1.089994 |
| C12 | C13 | 1.472917 |
| C13 | C15 | 1.388969 |
| C13 | C14 | 1.395161 |
| C14 | C17 | 1.390890 |
| C14 | C19 | 1.486043 |
| C15 | H33 | 1.084034 |
| C15 | C16 | 1.391449 |
| C16 | C20 | 1.497241 |
| C16 | C18 | 1.392773 |
| C17 | H34 | 1.082055 |
| C17 | C18 | 1.384200 |
| C18 | H35 | 1.083335 |
| C20 | H38 | 1.089053 |
| C20 | H36 | 1.090305 |
| C20 | H37 | 1.091916 |
| C21 | H41 | 1.090259 |
| C21 | H40 | 1.086413 |
| C21 | H39 | 1.090045 |
Solvation input
| CPCM Dielectric | -0.03487804Eh |
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 | -957.08250596 | Eh |
| Nuclear Repulsion | 1736.63691409 | Eh |
| Electronic Energy | -2693.71942005 | Eh |
| One Electron Energy | -4752.20532254 | Eh |
| Two Electron Energy | 2058.48590249 | Eh |
| Potential Energy | -1909.98177087 | Eh |
| Kinetic Energy | 952.89926491 | Eh |
| Virial Ratio | 2.00439001 | |
| Dispersion correction | -0.020478257 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.73910 | 10.15712 | 2.41802 |
| y | 3.19767 | -2.20359 | 0.99408 |
| z | -10.61805 | 9.83140 | -0.78665 |
| μ [Debye] | 6.93953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08250596 | Eh |
| Final Single Point Energy | -957.10298422 | |
| CPCM Dielectric | -0.03487804 | Eh |
| Nuclear Repulsion | 1736.63691409 | Eh |
| Dispersion correction | -0.020478257 | Eh |
Report data
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