GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430284 |
| 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 | 1.201792 |
| O2 | C21 | 1.421442 |
| O2 | C19 | 1.325953 |
| O3 | C19 | 1.198284 |
| N4 | C12 | 1.269605 |
| N4 | C6 | 1.453573 |
| N5 | C12 | 1.386438 |
| N5 | H32 | 1.006293 |
| N5 | C8 | 1.377450 |
| C6 | C8 | 1.531857 |
| C6 | C9 | 1.529845 |
| C6 | C7 | 1.542517 |
| C7 | H22 | 1.095145 |
| C7 | C11 | 1.524828 |
| C7 | C10 | 1.526548 |
| C9 | H23 | 1.088145 |
| C9 | H25 | 1.090014 |
| C9 | H24 | 1.090135 |
| C10 | H26 | 1.090892 |
| C10 | H27 | 1.090576 |
| C10 | H28 | 1.090992 |
| C11 | H30 | 1.089998 |
| C11 | H31 | 1.090720 |
| C11 | H29 | 1.091120 |
| C12 | C13 | 1.465714 |
| C13 | C15 | 1.389634 |
| C13 | C14 | 1.394590 |
| C14 | C16 | 1.385339 |
| C14 | C19 | 1.495851 |
| C15 | C18 | 1.384357 |
| C15 | H33 | 1.083160 |
| C16 | H34 | 1.083516 |
| C16 | C17 | 1.391829 |
| C17 | C18 | 1.389862 |
| C17 | C20 | 1.499215 |
| C18 | H35 | 1.082959 |
| C20 | H36 | 1.091805 |
| C20 | H38 | 1.089285 |
| C20 | H37 | 1.089352 |
| C21 | H40 | 1.086489 |
| C21 | H41 | 1.090418 |
| C21 | H39 | 1.090343 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05587129 | Eh |
| Nuclear Repulsion | 1744.98288506 | Eh |
| Electronic Energy | -2702.03875635 | Eh |
| One Electron Energy | -4768.02884175 | Eh |
| Two Electron Energy | 2065.99008540 | Eh |
| Potential Energy | -1910.01504544 | Eh |
| Kinetic Energy | 952.95917415 | Eh |
| Virial Ratio | 2.00429892 | |
| Dispersion correction | -0.020874435 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.51566 | 5.17776 | 1.66211 |
| y | 9.19778 | -9.24801 | -0.05024 |
| z | 7.84673 | -7.07566 | 0.77107 |
| μ [Debye] | 4.65897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05587129 | Eh |
| Final Single Point Energy | -957.07674573 | |
| Nuclear Repulsion | 1744.98288506 | Eh |
| Dispersion correction | -0.020874435 | Eh |
Report data
This HTML file
