GENERAL INFO
| Title: | Chlorantraniliprole_CONF43_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348146 |
| 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 | 1.856511 |
| Cl2 | C19 | 1.727278 |
| Cl3 | C24 | 1.713469 |
| O4 | C15 | 1.211090 |
| O5 | C21 | 1.219429 |
| N6 | C15 | 1.362033 |
| N6 | H29 | 1.012189 |
| N6 | C11 | 1.403739 |
| N7 | C22 | 1.419148 |
| N7 | N8 | 1.324865 |
| N7 | C14 | 1.354313 |
| N8 | C23 | 1.311998 |
| N9 | C28 | 1.443087 |
| N9 | H36 | 1.004884 |
| N9 | C21 | 1.348072 |
| N10 | C26 | 1.324037 |
| N10 | C22 | 1.309496 |
| C11 | C12 | 1.399428 |
| C11 | C13 | 1.400744 |
| C12 | C18 | 1.497592 |
| C12 | C16 | 1.390199 |
| C13 | C21 | 1.497341 |
| C13 | C17 | 1.389042 |
| C14 | C15 | 1.476035 |
| C14 | C20 | 1.375751 |
| C16 | H30 | 1.082116 |
| C16 | C19 | 1.381994 |
| C17 | H31 | 1.081762 |
| C17 | C19 | 1.381607 |
| C18 | H33 | 1.089924 |
| C18 | H34 | 1.088969 |
| C18 | H32 | 1.089523 |
| C20 | C23 | 1.400357 |
| C20 | H35 | 1.076619 |
| C22 | C24 | 1.389659 |
| C24 | C25 | 1.382442 |
| C25 | C27 | 1.384805 |
| C25 | H37 | 1.081041 |
| C26 | C27 | 1.385088 |
| C26 | H38 | 1.083053 |
| C27 | H39 | 1.080975 |
| C28 | H40 | 1.091800 |
| C28 | H42 | 1.087785 |
| C28 | H41 | 1.087013 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30014772 | Eh |
| Nuclear Repulsion | 3357.20030945 | Eh |
| Electronic Energy | -7970.50045717 | Eh |
| One Electron Energy | -13058.42603119 | Eh |
| Two Electron Energy | 5087.92557402 | Eh |
| Potential Energy | -9217.16452724 | Eh |
| Kinetic Energy | 4603.86437952 | Eh |
| Virial Ratio | 2.00204953 | |
| Dispersion correction | -0.023486206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.68979 | -55.18368 | 1.50611 |
| y | -11.97216 | 11.63249 | -0.33967 |
| z | -24.84912 | 23.71986 | -1.12926 |
| μ [Debye] | 4.86205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30014772 | Eh |
| Final Single Point Energy | -4613.32363393 | |
| Nuclear Repulsion | 3357.20030945 | Eh |
| Dispersion correction | -0.023486206 | Eh |
Report data
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