GENERAL INFO
| Title: | Cyantraniliprole_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348052 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H14BrClN6O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.856209 |
| Cl2 | C24 | 1.717109 |
| O3 | C16 | 1.219281 |
| O4 | C20 | 1.227202 |
| N5 | C16 | 1.348541 |
| N5 | C11 | 1.402382 |
| N5 | H30 | 1.011271 |
| N6 | C22 | 1.420603 |
| N6 | N7 | 1.326070 |
| N6 | C14 | 1.356396 |
| N7 | C23 | 1.313588 |
| N8 | C20 | 1.335018 |
| N8 | H37 | 1.008431 |
| N8 | C29 | 1.444361 |
| N9 | C27 | 1.327548 |
| N9 | C22 | 1.313123 |
| N10 | C26 | 1.153638 |
| C11 | C12 | 1.400055 |
| C11 | C13 | 1.401538 |
| C12 | C15 | 1.386005 |
| C12 | C19 | 1.497536 |
| C13 | C20 | 1.501641 |
| C13 | C17 | 1.385732 |
| C14 | C16 | 1.474193 |
| C14 | C21 | 1.375672 |
| C15 | C18 | 1.390665 |
| C15 | H31 | 1.082065 |
| C17 | C18 | 1.390347 |
| C17 | H32 | 1.081704 |
| C18 | C26 | 1.424553 |
| C19 | H35 | 1.090713 |
| C19 | H34 | 1.087946 |
| C19 | H33 | 1.091992 |
| C21 | C23 | 1.397404 |
| C21 | H36 | 1.077856 |
| C22 | C24 | 1.387085 |
| C24 | C25 | 1.383385 |
| C25 | H38 | 1.081294 |
| C25 | C28 | 1.384787 |
| C27 | C28 | 1.384903 |
| C27 | H39 | 1.082042 |
| C28 | H40 | 1.080696 |
| C29 | H41 | 1.085656 |
| C29 | H43 | 1.090799 |
| C29 | H42 | 1.088263 |
Solvation input
| CPCM Dielectric | -0.07094588Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4245.96398488 | Eh |
| Nuclear Repulsion | 3355.99013136 | Eh |
| Electronic Energy | -7601.95411624 | Eh |
| One Electron Energy | -12545.35418437 | Eh |
| Two Electron Energy | 4943.40006813 | Eh |
| Potential Energy | -8482.66584231 | Eh |
| Kinetic Energy | 4236.70185743 | Eh |
| Virial Ratio | 2.00218616 | |
| Dispersion correction | -0.025828475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.50049 | 50.26039 | -1.24011 |
| y | -44.83315 | 44.65162 | -0.18153 |
| z | -23.83065 | 25.08153 | 1.25089 |
| μ [Debye] | 4.50087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96398488 | Eh |
| Final Single Point Energy | -4245.98981335 | |
| CPCM Dielectric | -0.07094588 | Eh |
| Nuclear Repulsion | 3355.99013136 | Eh |
| Dispersion correction | -0.025828475 | Eh |
Report data
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