GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF33_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430285 |
| 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 | 1.203135 |
| O2 | C21 | 1.421920 |
| O2 | C19 | 1.327840 |
| O3 | C19 | 1.200357 |
| N4 | C12 | 1.266831 |
| N4 | C6 | 1.458446 |
| N5 | C12 | 1.385436 |
| N5 | H32 | 1.006521 |
| N5 | C8 | 1.376369 |
| C6 | C9 | 1.528630 |
| C6 | C8 | 1.532926 |
| C6 | C7 | 1.545788 |
| C7 | C10 | 1.525233 |
| C7 | H22 | 1.095308 |
| C7 | C11 | 1.526294 |
| C9 | H25 | 1.090337 |
| C9 | H24 | 1.088597 |
| C9 | H23 | 1.089672 |
| C10 | H26 | 1.089486 |
| C10 | H27 | 1.089397 |
| C10 | H28 | 1.091016 |
| C11 | H31 | 1.089960 |
| C11 | H29 | 1.092167 |
| C11 | H30 | 1.090675 |
| C12 | C13 | 1.473201 |
| C13 | C15 | 1.389182 |
| C13 | C14 | 1.393331 |
| C14 | C16 | 1.390073 |
| C14 | C19 | 1.489386 |
| C15 | C18 | 1.383677 |
| C15 | H33 | 1.082992 |
| C16 | H34 | 1.082379 |
| C16 | C17 | 1.389315 |
| C17 | C20 | 1.499951 |
| C17 | C18 | 1.391341 |
| C18 | H35 | 1.083372 |
| C20 | H36 | 1.091238 |
| C20 | H38 | 1.088775 |
| C20 | H37 | 1.090275 |
| C21 | H40 | 1.090326 |
| C21 | H39 | 1.089911 |
| C21 | H41 | 1.086412 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05601534 | Eh |
| Nuclear Repulsion | 1728.02518390 | Eh |
| Electronic Energy | -2685.08119924 | Eh |
| One Electron Energy | -4734.27576910 | Eh |
| Two Electron Energy | 2049.19456986 | Eh |
| Potential Energy | -1910.01049935 | Eh |
| Kinetic Energy | 952.95448401 | Eh |
| Virial Ratio | 2.00430402 | |
| Dispersion correction | -0.020441705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.77866 | 8.77215 | 1.99349 |
| y | -3.27412 | 2.77729 | -0.49684 |
| z | 8.28489 | -7.82830 | 0.45659 |
| μ [Debye] | 5.34946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05601534 | Eh |
| Final Single Point Energy | -957.07645704 | |
| Nuclear Repulsion | 1728.0251839 | Eh |
| Dispersion correction | -0.020441705 | Eh |
Report data
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