GENERAL INFO
| Title: | Chlorantraniliprole_CONF98_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348140 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H14BrCl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.854721 |
| Cl2 | C19 | 1.726894 |
| Cl3 | C24 | 1.709834 |
| O4 | C15 | 1.207496 |
| O5 | C21 | 1.214017 |
| N6 | C11 | 1.415093 |
| N6 | C15 | 1.361421 |
| N6 | H29 | 1.008573 |
| N7 | C22 | 1.408673 |
| N7 | N8 | 1.332120 |
| N7 | C14 | 1.356230 |
| N8 | C23 | 1.307368 |
| N9 | H36 | 1.008592 |
| N9 | C21 | 1.350609 |
| N9 | C28 | 1.443369 |
| N10 | C22 | 1.317173 |
| N10 | C26 | 1.323511 |
| C11 | C13 | 1.398701 |
| C11 | C12 | 1.397557 |
| C12 | C16 | 1.388681 |
| C12 | C18 | 1.498163 |
| C13 | C17 | 1.389448 |
| C13 | C21 | 1.508764 |
| C14 | C15 | 1.484245 |
| C14 | C20 | 1.370064 |
| C16 | H30 | 1.082050 |
| C16 | C19 | 1.383399 |
| C17 | H31 | 1.080868 |
| C17 | C19 | 1.380263 |
| C18 | H34 | 1.089238 |
| C18 | H32 | 1.090071 |
| C18 | H33 | 1.089855 |
| C20 | H35 | 1.076589 |
| C20 | C23 | 1.407741 |
| C22 | C24 | 1.391549 |
| C24 | C25 | 1.385360 |
| C25 | C27 | 1.383100 |
| C25 | H37 | 1.081225 |
| C26 | C27 | 1.384202 |
| C26 | H38 | 1.082727 |
| C27 | H39 | 1.080555 |
| C28 | H42 | 1.091541 |
| C28 | H41 | 1.088833 |
| C28 | H40 | 1.087164 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29632509 | Eh |
| Nuclear Repulsion | 3412.95627418 | Eh |
| Electronic Energy | -8026.25259927 | Eh |
| One Electron Energy | -13168.54526573 | Eh |
| Two Electron Energy | 5142.29266646 | Eh |
| Potential Energy | -9217.15374069 | Eh |
| Kinetic Energy | 4603.85741560 | Eh |
| Virial Ratio | 2.00205022 | |
| Dispersion correction | -0.026295656 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.33378 | -54.18178 | -0.84800 |
| y | 18.57854 | -17.67032 | 0.90822 |
| z | 18.22272 | -17.47332 | 0.74939 |
| μ [Debye] | 3.68828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29632509 | Eh |
| Final Single Point Energy | -4613.32262075 | |
| Nuclear Repulsion | 3412.95627418 | Eh |
| Dispersion correction | -0.026295656 | Eh |
Report data
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