GENERAL INFO
| Title: | Chlorantraniliprole_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348142 |
| 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 | 1.855972 |
| Cl2 | C19 | 1.726807 |
| Cl3 | C24 | 1.712250 |
| O4 | C15 | 1.208501 |
| O5 | C21 | 1.219587 |
| N6 | C11 | 1.404895 |
| N6 | C15 | 1.358577 |
| N6 | H29 | 1.009799 |
| N7 | C14 | 1.355479 |
| N7 | N8 | 1.331440 |
| N7 | C22 | 1.408914 |
| N8 | C23 | 1.307560 |
| N9 | H36 | 1.004719 |
| N9 | C28 | 1.443272 |
| N9 | C21 | 1.347663 |
| N10 | C22 | 1.314309 |
| N10 | C26 | 1.321815 |
| C11 | C12 | 1.398004 |
| C11 | C13 | 1.400160 |
| C12 | C16 | 1.390949 |
| C12 | C18 | 1.497525 |
| C13 | C17 | 1.388833 |
| C13 | C21 | 1.497699 |
| C14 | C15 | 1.483849 |
| C14 | C20 | 1.371427 |
| C16 | H30 | 1.082192 |
| C16 | C19 | 1.381745 |
| C17 | H31 | 1.081838 |
| C17 | C19 | 1.382286 |
| C18 | H32 | 1.089368 |
| C18 | H34 | 1.089552 |
| C18 | H33 | 1.089338 |
| C20 | C23 | 1.406687 |
| C20 | H35 | 1.077698 |
| C22 | C24 | 1.392804 |
| C24 | C25 | 1.385099 |
| C25 | H37 | 1.081185 |
| C25 | C27 | 1.383706 |
| C26 | H38 | 1.083103 |
| C26 | C27 | 1.384938 |
| C27 | H39 | 1.080756 |
| C28 | H42 | 1.087109 |
| C28 | H40 | 1.087876 |
| C28 | H41 | 1.091508 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30032978 | Eh |
| Nuclear Repulsion | 3351.33157245 | Eh |
| Electronic Energy | -7964.63190223 | Eh |
| One Electron Energy | -13046.72445627 | Eh |
| Two Electron Energy | 5082.09255404 | Eh |
| Potential Energy | -9217.16432633 | Eh |
| Kinetic Energy | 4603.86399655 | Eh |
| Virial Ratio | 2.00204966 | |
| Dispersion correction | -0.024187334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.12360 | -57.77797 | 1.34563 |
| y | 8.08493 | -7.60727 | 0.47766 |
| z | -9.83032 | 9.86594 | 0.03562 |
| μ [Debye] | 3.63054 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30032978 | Eh |
| Final Single Point Energy | -4613.32451711 | |
| Nuclear Repulsion | 3351.33157245 | Eh |
| Dispersion correction | -0.024187334 | Eh |
Report data
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