GENERAL INFO
| Title: | Tetraniliprole_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347945 |
| 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 | 1.716929 |
| F2 | C37 | 1.331833 |
| F3 | C37 | 1.329954 |
| F4 | C37 | 1.332035 |
| O5 | C22 | 1.216934 |
| O6 | C30 | 1.224187 |
| N7 | C25 | 1.419246 |
| N7 | C17 | 1.356902 |
| N7 | N9 | 1.323625 |
| N8 | C22 | 1.355753 |
| N8 | C19 | 1.402315 |
| N8 | H42 | 1.013973 |
| N9 | C18 | 1.317736 |
| N10 | C21 | 1.453217 |
| N10 | N12 | 1.303727 |
| N10 | N13 | 1.302272 |
| N11 | C34 | 1.326227 |
| N11 | C25 | 1.311261 |
| N12 | C33 | 1.309404 |
| N13 | N15 | 1.289116 |
| N14 | C38 | 1.443033 |
| N14 | H49 | 1.009536 |
| N14 | C30 | 1.336330 |
| N15 | C33 | 1.333377 |
| N16 | C36 | 1.151665 |
| C17 | C22 | 1.475515 |
| C17 | C20 | 1.373876 |
| C18 | C20 | 1.402135 |
| C18 | C21 | 1.488045 |
| C19 | C24 | 1.401084 |
| C19 | C23 | 1.402017 |
| C20 | H39 | 1.077771 |
| C21 | H40 | 1.089910 |
| C21 | H41 | 1.089389 |
| C23 | C26 | 1.385792 |
| C23 | C29 | 1.497169 |
| C24 | C30 | 1.502518 |
| C24 | C27 | 1.386162 |
| C25 | C31 | 1.389091 |
| C26 | H43 | 1.082381 |
| C26 | C28 | 1.390502 |
| C27 | H44 | 1.081342 |
| C27 | C28 | 1.390158 |
| C28 | C36 | 1.425913 |
| C29 | H46 | 1.091189 |
| C29 | H47 | 1.088413 |
| C29 | H45 | 1.092597 |
| C31 | C32 | 1.383199 |
| C32 | C35 | 1.384580 |
| C32 | H48 | 1.081514 |
| C33 | C37 | 1.490206 |
| C34 | H50 | 1.082738 |
| C34 | C35 | 1.385067 |
| C35 | H51 | 1.081016 |
| C38 | H54 | 1.089417 |
| C38 | H52 | 1.090718 |
| C38 | H53 | 1.085111 |
Solvation input
| CPCM Dielectric | -0.06366913Eh |
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 | -2305.86525319 | Eh |
| Nuclear Repulsion | 4678.30949407 | Eh |
| Electronic Energy | -6984.17474726 | Eh |
| One Electron Energy | -12468.70778525 | Eh |
| Two Electron Energy | 5484.53303798 | Eh |
| Potential Energy | -4604.04482085 | Eh |
| Kinetic Energy | 2298.17956766 | Eh |
| Virial Ratio | 2.00334425 | |
| Dispersion correction | -0.038846556 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.12594 | -22.81841 | 1.30754 |
| y | 3.48401 | -2.24726 | 1.23675 |
| z | 0.93586 | 1.48065 | 2.41652 |
| μ [Debye] | 7.65868 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86525319 | Eh |
| Final Single Point Energy | -2305.90409975 | |
| CPCM Dielectric | -0.06366913 | Eh |
| Nuclear Repulsion | 4678.30949407 | Eh |
| Dispersion correction | -0.038846556 | Eh |
Report data
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