GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430255 |
| 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 | 1.211433 |
| O2 | C21 | 1.427105 |
| O2 | C19 | 1.319650 |
| O3 | C19 | 1.204626 |
| N4 | C12 | 1.272442 |
| N4 | C6 | 1.456093 |
| N5 | C12 | 1.385177 |
| N5 | H32 | 1.010263 |
| N5 | C8 | 1.364127 |
| C6 | C8 | 1.526872 |
| C6 | C9 | 1.528992 |
| C6 | C7 | 1.547968 |
| C7 | H22 | 1.095296 |
| C7 | C10 | 1.524362 |
| C7 | C11 | 1.524486 |
| C9 | H25 | 1.090429 |
| C9 | H24 | 1.089126 |
| C9 | H23 | 1.090584 |
| C10 | H28 | 1.089694 |
| C10 | H27 | 1.091219 |
| C10 | H26 | 1.090163 |
| C11 | H30 | 1.090123 |
| C11 | H29 | 1.091236 |
| C11 | H31 | 1.092710 |
| C12 | C13 | 1.464580 |
| C13 | C15 | 1.390611 |
| C13 | C14 | 1.399883 |
| C14 | C16 | 1.384568 |
| C14 | C19 | 1.494328 |
| C15 | C18 | 1.385865 |
| C15 | H33 | 1.082710 |
| C16 | H34 | 1.084144 |
| C16 | C17 | 1.394162 |
| C17 | C18 | 1.389505 |
| C17 | C20 | 1.496748 |
| C18 | H35 | 1.082908 |
| C20 | H36 | 1.089058 |
| C20 | H38 | 1.090573 |
| C20 | H37 | 1.091888 |
| C21 | H39 | 1.090142 |
| C21 | H40 | 1.086498 |
| C21 | H41 | 1.090479 |
Solvation input
| CPCM Dielectric | -0.03675220Eh |
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 | -957.08211819 | Eh |
| Nuclear Repulsion | 1744.69610909 | Eh |
| Electronic Energy | -2701.77822727 | Eh |
| One Electron Energy | -4767.91441466 | Eh |
| Two Electron Energy | 2066.13618739 | Eh |
| Potential Energy | -1909.98377487 | Eh |
| Kinetic Energy | 952.90165668 | Eh |
| Virial Ratio | 2.00438709 | |
| Dispersion correction | -0.021142407 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.85507 | 9.53161 | 1.67654 |
| y | 3.67594 | -4.64429 | -0.96835 |
| z | 4.06942 | -4.86005 | -0.79064 |
| μ [Debye] | 5.31569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08211819 | Eh |
| Final Single Point Energy | -957.10326059 | |
| CPCM Dielectric | -0.0367522 | Eh |
| Nuclear Repulsion | 1744.69610909 | Eh |
| Dispersion correction | -0.021142407 | Eh |
Report data
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