GENERAL INFO
| Title: | chlorotoluron_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245332 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C10H13ClN2O |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C9 | 1.733364 |
| O2 | C11 | 1.213724 |
| N3 | C5 | 1.395080 |
| N3 | C11 | 1.377906 |
| N3 | H17 | 1.004278 |
| N4 | C13 | 1.444731 |
| N4 | C14 | 1.441784 |
| N4 | C11 | 1.370334 |
| C5 | C8 | 1.395299 |
| C5 | C7 | 1.393250 |
| C6 | C12 | 1.497090 |
| C6 | C9 | 1.390976 |
| C6 | C10 | 1.390168 |
| C7 | C9 | 1.385314 |
| C7 | H15 | 1.076749 |
| C8 | C10 | 1.381117 |
| C8 | H16 | 1.084396 |
| C10 | H18 | 1.082921 |
| C12 | H19 | 1.090813 |
| C12 | H20 | 1.090795 |
| C12 | H21 | 1.089111 |
| C13 | H22 | 1.092511 |
| C13 | H24 | 1.092472 |
| C13 | H23 | 1.084413 |
| C14 | H27 | 1.094719 |
| C14 | H26 | 1.094689 |
| C14 | H25 | 1.087250 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1033.90962282 | Eh |
| Nuclear Repulsion | 965.34273692 | Eh |
| Electronic Energy | -1999.25235974 | Eh |
| One Electron Energy | -3330.21743128 | Eh |
| Two Electron Energy | 1330.96507154 | Eh |
| Potential Energy | -2064.63841724 | Eh |
| Kinetic Energy | 1030.72879442 | Eh |
| Virial Ratio | 2.00308600 | |
| Dispersion correction | -0.009882759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.03768 | 15.60373 | -1.43395 |
| y | -11.03966 | 9.27481 | -1.76485 |
| z | 0.04339 | -0.03712 | 0.00626 |
| μ [Debye] | 5.77998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1033.90962282 | Eh |
| Nuclear Repulsion | 965.34273692 | Eh |
| Dispersion correction | -0.009882759 | Eh |
Report data
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