GENERAL INFO
| Title: | Tetraniliprole_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347891 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H16ClF3N10O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C31 | 1.716876 |
| F2 | C37 | 1.329416 |
| F3 | C37 | 1.332200 |
| F4 | C37 | 1.332195 |
| O5 | C22 | 1.217200 |
| O6 | C30 | 1.224019 |
| N7 | C25 | 1.419129 |
| N7 | C17 | 1.356971 |
| N7 | N9 | 1.323466 |
| N8 | C22 | 1.354733 |
| N8 | C19 | 1.403053 |
| N8 | H42 | 1.013964 |
| N9 | C18 | 1.317931 |
| N10 | N12 | 1.303908 |
| N10 | C21 | 1.452848 |
| N10 | N13 | 1.302539 |
| N11 | C34 | 1.326288 |
| N11 | C25 | 1.311385 |
| N12 | C33 | 1.309362 |
| N13 | N15 | 1.288879 |
| N14 | C38 | 1.442994 |
| N14 | H49 | 1.009422 |
| N14 | C30 | 1.336378 |
| N15 | C33 | 1.333448 |
| N16 | C36 | 1.151766 |
| C17 | C22 | 1.476050 |
| C17 | C20 | 1.373895 |
| C18 | C20 | 1.402051 |
| C18 | C21 | 1.488209 |
| C19 | C24 | 1.401326 |
| C19 | C23 | 1.401412 |
| C20 | H39 | 1.077777 |
| C21 | H41 | 1.089248 |
| C21 | H40 | 1.089631 |
| C23 | C26 | 1.385563 |
| C23 | C29 | 1.497175 |
| C24 | C30 | 1.502706 |
| C24 | C27 | 1.386533 |
| C25 | C31 | 1.389142 |
| C26 | H43 | 1.082323 |
| C26 | C28 | 1.390353 |
| C27 | H44 | 1.082040 |
| C27 | C28 | 1.390446 |
| C28 | C36 | 1.425810 |
| C29 | H46 | 1.091152 |
| C29 | H47 | 1.088353 |
| C29 | H45 | 1.092554 |
| C31 | C32 | 1.383193 |
| C32 | C35 | 1.384477 |
| C32 | H48 | 1.081557 |
| C33 | C37 | 1.490179 |
| C34 | H50 | 1.082698 |
| C34 | C35 | 1.385229 |
| C35 | H51 | 1.081013 |
| C38 | H52 | 1.089426 |
| C38 | H53 | 1.090616 |
| C38 | H54 | 1.085181 |
Solvation input
| CPCM Dielectric | -0.06438752Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2305.86566124 | Eh |
| Nuclear Repulsion | 4672.21506033 | Eh |
| Electronic Energy | -6978.08072157 | Eh |
| One Electron Energy | -12456.48910309 | Eh |
| Two Electron Energy | 5478.40838152 | Eh |
| Potential Energy | -4604.04320601 | Eh |
| Kinetic Energy | 2298.17754477 | Eh |
| Virial Ratio | 2.00334531 | |
| Dispersion correction | -0.038714434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.75275 | -23.36521 | 1.38754 |
| y | 3.44507 | -2.23211 | 1.21296 |
| z | 0.48386 | 1.89143 | 2.37529 |
| μ [Debye] | 7.64171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86566124 | Eh |
| Final Single Point Energy | -2305.90437567 | |
| CPCM Dielectric | -0.06438752 | Eh |
| Nuclear Repulsion | 4672.21506033 | Eh |
| Dispersion correction | -0.038714434 | Eh |
Report data
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