GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430251 |
| 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 | 1.211185 |
| O2 | C21 | 1.429653 |
| O2 | C19 | 1.319982 |
| O3 | C19 | 1.205948 |
| N4 | C12 | 1.270604 |
| N4 | C6 | 1.456027 |
| N5 | C12 | 1.384704 |
| N5 | C8 | 1.363603 |
| N5 | H32 | 1.010692 |
| C6 | C9 | 1.528502 |
| C6 | C8 | 1.527500 |
| C6 | C7 | 1.544317 |
| C7 | H22 | 1.095327 |
| C7 | C10 | 1.525584 |
| C7 | C11 | 1.523667 |
| C9 | H23 | 1.090688 |
| C9 | H25 | 1.090877 |
| C9 | H24 | 1.088821 |
| C10 | H27 | 1.091294 |
| C10 | H28 | 1.091168 |
| C10 | H26 | 1.091539 |
| C11 | H30 | 1.091444 |
| C11 | H29 | 1.091005 |
| C11 | H31 | 1.090122 |
| C12 | C13 | 1.470352 |
| C13 | C15 | 1.387983 |
| C13 | C14 | 1.397211 |
| C14 | C16 | 1.387513 |
| C14 | C19 | 1.489390 |
| C15 | C18 | 1.386812 |
| C15 | H33 | 1.082969 |
| C16 | H34 | 1.083334 |
| C16 | C17 | 1.393494 |
| C17 | C20 | 1.497539 |
| C17 | C18 | 1.390298 |
| C18 | H35 | 1.083007 |
| C20 | H38 | 1.090187 |
| C20 | H37 | 1.089192 |
| C20 | H36 | 1.092104 |
| C21 | H41 | 1.090316 |
| C21 | H40 | 1.086356 |
| C21 | H39 | 1.089976 |
Solvation input
| CPCM Dielectric | -0.03507699Eh |
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 | -957.08251206 | Eh |
| Nuclear Repulsion | 1734.76548005 | Eh |
| Electronic Energy | -2691.84799211 | Eh |
| One Electron Energy | -4748.45940683 | Eh |
| Two Electron Energy | 2056.61141472 | Eh |
| Potential Energy | -1909.97992238 | Eh |
| Kinetic Energy | 952.89741033 | Eh |
| Virial Ratio | 2.00439198 | |
| Dispersion correction | -0.020463558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.37740 | 6.91140 | 2.53400 |
| y | 0.39528 | -1.22166 | -0.82638 |
| z | 11.80693 | -10.95448 | 0.85245 |
| μ [Debye] | 7.11282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08251206 | Eh |
| Final Single Point Energy | -957.10297561 | |
| CPCM Dielectric | -0.03507699 | Eh |
| Nuclear Repulsion | 1734.76548005 | Eh |
| Dispersion correction | -0.020463558 | Eh |
Report data
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