GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430180 |
| 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 | 1.211422 |
| O2 | C21 | 1.429121 |
| O2 | C19 | 1.319353 |
| O3 | C19 | 1.204949 |
| N4 | C12 | 1.271236 |
| N4 | C6 | 1.456704 |
| N5 | C12 | 1.383742 |
| N5 | H32 | 1.010935 |
| N5 | C8 | 1.365319 |
| C6 | C7 | 1.548059 |
| C6 | C9 | 1.528053 |
| C6 | C8 | 1.527172 |
| C7 | C11 | 1.526241 |
| C7 | C10 | 1.524209 |
| C7 | H22 | 1.095182 |
| C9 | H24 | 1.090528 |
| C9 | H23 | 1.088565 |
| C9 | H25 | 1.090203 |
| C10 | H28 | 1.091033 |
| C10 | H26 | 1.089643 |
| C10 | H27 | 1.090199 |
| C11 | H31 | 1.090427 |
| C11 | H29 | 1.093058 |
| C11 | H30 | 1.091101 |
| C12 | C13 | 1.466682 |
| C13 | C15 | 1.390827 |
| C13 | C14 | 1.394596 |
| C14 | C17 | 1.388707 |
| C14 | C19 | 1.492093 |
| C15 | C16 | 1.390217 |
| C15 | H33 | 1.084060 |
| C16 | C18 | 1.393122 |
| C16 | C20 | 1.497890 |
| C17 | H34 | 1.082831 |
| C17 | C18 | 1.385025 |
| C18 | H35 | 1.083512 |
| C20 | H36 | 1.091092 |
| C20 | H37 | 1.089057 |
| C20 | H38 | 1.091162 |
| C21 | H41 | 1.086455 |
| C21 | H39 | 1.090396 |
| C21 | H40 | 1.089925 |
Solvation input
| CPCM Dielectric | -0.03556994Eh |
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 | -957.08167951 | Eh |
| Nuclear Repulsion | 1739.15993649 | Eh |
| Electronic Energy | -2696.24161600 | Eh |
| One Electron Energy | -4757.13287776 | Eh |
| Two Electron Energy | 2060.89126176 | Eh |
| Potential Energy | -1909.98449971 | Eh |
| Kinetic Energy | 952.90282020 | Eh |
| Virial Ratio | 2.00438540 | |
| Dispersion correction | -0.020751463 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.75815 | 11.80827 | 2.05012 |
| y | 0.64691 | 0.24835 | 0.89526 |
| z | -8.86790 | 7.76623 | -1.10167 |
| μ [Debye] | 6.33829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08167951 | Eh |
| Final Single Point Energy | -957.10243097 | |
| CPCM Dielectric | -0.03556994 | Eh |
| Nuclear Repulsion | 1739.15993649 | Eh |
| Dispersion correction | -0.020751463 | Eh |
Report data
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