GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430238 |
| 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 | 1.214185 |
| O2 | C21 | 1.430788 |
| O2 | C19 | 1.319776 |
| O3 | C19 | 1.206883 |
| N4 | C12 | 1.273433 |
| N4 | C6 | 1.451797 |
| N5 | C12 | 1.386052 |
| N5 | H32 | 1.010769 |
| N5 | C8 | 1.361210 |
| C6 | C8 | 1.524488 |
| C6 | C9 | 1.529757 |
| C6 | C7 | 1.543959 |
| C7 | H22 | 1.094940 |
| C7 | C11 | 1.524153 |
| C7 | C10 | 1.525555 |
| C9 | H23 | 1.088192 |
| C9 | H25 | 1.089889 |
| C9 | H24 | 1.090537 |
| C10 | H27 | 1.090573 |
| C10 | H26 | 1.090976 |
| C10 | H28 | 1.091133 |
| C11 | H31 | 1.090550 |
| C11 | H29 | 1.090309 |
| C11 | H30 | 1.089257 |
| C12 | C13 | 1.462239 |
| C13 | C15 | 1.390557 |
| C13 | C14 | 1.398865 |
| C14 | C16 | 1.384351 |
| C14 | C19 | 1.495320 |
| C15 | C18 | 1.385547 |
| C15 | H33 | 1.082419 |
| C16 | H34 | 1.083858 |
| C16 | C17 | 1.394584 |
| C17 | C18 | 1.390120 |
| C17 | C20 | 1.496401 |
| C18 | H35 | 1.082590 |
| C20 | H36 | 1.091652 |
| C20 | H38 | 1.088636 |
| C20 | H37 | 1.089782 |
| C21 | H39 | 1.085588 |
| C21 | H40 | 1.089624 |
| C21 | H41 | 1.089270 |
Solvation input
| CPCM Dielectric | -0.04478202Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.07666838 | Eh |
| Nuclear Repulsion | 1747.49075900 | Eh |
| Electronic Energy | -2704.56742738 | Eh |
| One Electron Energy | -4773.86970595 | Eh |
| Two Electron Energy | 2069.30227857 | Eh |
| Potential Energy | -1909.98289137 | Eh |
| Kinetic Energy | 952.90622299 | Eh |
| Virial Ratio | 2.00437655 | |
| Dispersion correction | -0.020995052 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.50500 | 5.73440 | 2.22940 |
| y | 9.59889 | -9.92532 | -0.32643 |
| z | 7.09802 | -5.74844 | 1.34958 |
| μ [Debye] | 6.67587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07666838 | Eh |
| Final Single Point Energy | -957.09766344 | |
| CPCM Dielectric | -0.04478202 | Eh |
| Nuclear Repulsion | 1747.490759 | Eh |
| Dispersion correction | -0.020995052 | Eh |
Report data
This HTML file
