GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430254 |
| 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 | 1.212620 |
| O2 | C19 | 1.320237 |
| O2 | C21 | 1.428867 |
| O3 | C19 | 1.207215 |
| N4 | C12 | 1.270316 |
| N4 | C6 | 1.458790 |
| N5 | H32 | 1.010671 |
| N5 | C12 | 1.385901 |
| N5 | C8 | 1.361148 |
| C6 | C9 | 1.527581 |
| C6 | C8 | 1.526941 |
| C6 | C7 | 1.547266 |
| C7 | C10 | 1.524416 |
| C7 | H22 | 1.095284 |
| C7 | C11 | 1.525288 |
| C9 | H23 | 1.089071 |
| C9 | H25 | 1.091082 |
| C9 | H24 | 1.090563 |
| C10 | H28 | 1.089823 |
| C10 | H27 | 1.091382 |
| C10 | H26 | 1.090301 |
| C11 | H31 | 1.092788 |
| C11 | H30 | 1.090727 |
| C11 | H29 | 1.091153 |
| C12 | C13 | 1.474691 |
| C13 | C15 | 1.389803 |
| C13 | C14 | 1.398982 |
| C14 | C16 | 1.391800 |
| C14 | C19 | 1.486669 |
| C15 | C18 | 1.384345 |
| C15 | H33 | 1.082129 |
| C16 | H34 | 1.082458 |
| C16 | C17 | 1.390607 |
| C17 | C20 | 1.497823 |
| C17 | C18 | 1.391680 |
| C18 | H35 | 1.083434 |
| C20 | H38 | 1.090214 |
| C20 | H37 | 1.091996 |
| C20 | H36 | 1.089192 |
| C21 | H39 | 1.090012 |
| C21 | H40 | 1.086478 |
| C21 | H41 | 1.090054 |
Solvation input
| CPCM Dielectric | -0.03528543Eh |
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 | -957.08188804 | Eh |
| Nuclear Repulsion | 1722.70805955 | Eh |
| Electronic Energy | -2679.78994760 | Eh |
| One Electron Energy | -4724.10357276 | Eh |
| Two Electron Energy | 2044.31362516 | Eh |
| Potential Energy | -1909.97261303 | Eh |
| Kinetic Energy | 952.89072499 | Eh |
| Virial Ratio | 2.00439837 | |
| Dispersion correction | -0.020268267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.54127 | 10.50898 | 2.96771 |
| y | -6.65243 | 6.17722 | -0.47521 |
| z | -1.48372 | 0.77056 | -0.71316 |
| μ [Debye] | 7.85154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08188804 | Eh |
| Final Single Point Energy | -957.10215631 | |
| CPCM Dielectric | -0.03528543 | Eh |
| Nuclear Repulsion | 1722.70805955 | Eh |
| Dispersion correction | -0.020268267 | Eh |
Report data
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