GENERAL INFO
| Title: | Chlorantraniliprole_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348131 |
| 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 | 1.858545 |
| Cl2 | C19 | 1.730563 |
| Cl3 | C24 | 1.717046 |
| O4 | C15 | 1.216969 |
| O5 | C21 | 1.222234 |
| N6 | H29 | 1.010973 |
| N6 | C15 | 1.346352 |
| N6 | C11 | 1.406041 |
| N7 | C14 | 1.353947 |
| N7 | N8 | 1.328592 |
| N7 | C22 | 1.418582 |
| N8 | C23 | 1.311551 |
| N9 | C28 | 1.442371 |
| N9 | H36 | 1.007885 |
| N9 | C21 | 1.339003 |
| N10 | C22 | 1.313141 |
| N10 | C26 | 1.324690 |
| C11 | C13 | 1.396593 |
| C11 | C12 | 1.399815 |
| C12 | C18 | 1.498436 |
| C12 | C16 | 1.388587 |
| C13 | C21 | 1.500560 |
| C13 | C17 | 1.390428 |
| C14 | C15 | 1.481309 |
| C14 | C20 | 1.373392 |
| C16 | C19 | 1.383205 |
| C16 | H30 | 1.082338 |
| C17 | C19 | 1.382018 |
| C17 | H31 | 1.081990 |
| C18 | H33 | 1.092762 |
| C18 | H32 | 1.088228 |
| C18 | H34 | 1.091404 |
| C20 | C23 | 1.402084 |
| C20 | H35 | 1.077719 |
| C22 | C24 | 1.389299 |
| C24 | C25 | 1.385110 |
| C25 | H37 | 1.081481 |
| C25 | C27 | 1.383013 |
| C26 | H38 | 1.082760 |
| C26 | C27 | 1.387150 |
| C27 | H39 | 1.081058 |
| C28 | H41 | 1.088456 |
| C28 | H40 | 1.087522 |
| C28 | H42 | 1.092679 |
Solvation input
| CPCM Dielectric | -0.04854488Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.33058978 | Eh |
| Nuclear Repulsion | 3457.68687829 | Eh |
| Electronic Energy | -8071.01746807 | Eh |
| One Electron Energy | -13260.88284115 | Eh |
| Two Electron Energy | 5189.86537308 | Eh |
| Potential Energy | -9217.13425554 | Eh |
| Kinetic Energy | 4603.80366576 | Eh |
| Virial Ratio | 2.00206936 | |
| Dispersion correction | -0.027537421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.34650 | -55.40699 | 1.93951 |
| y | 30.39413 | -30.29693 | 0.09720 |
| z | 6.97527 | -6.78316 | 0.19211 |
| μ [Debye] | 4.96012 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33058978 | Eh |
| Final Single Point Energy | -4613.3581272 | |
| CPCM Dielectric | -0.04854488 | Eh |
| Nuclear Repulsion | 3457.68687829 | Eh |
| Dispersion correction | -0.027537421 | Eh |
Report data
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