GENERAL INFO
| Title: | Tetraniliprole_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347944 |
| 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 | 1.717008 |
| F2 | C37 | 1.332522 |
| F3 | C37 | 1.331603 |
| F4 | C37 | 1.330129 |
| O5 | C22 | 1.217207 |
| O6 | C30 | 1.223904 |
| N7 | C25 | 1.419243 |
| N7 | C17 | 1.357027 |
| N7 | N9 | 1.323141 |
| N8 | C22 | 1.354424 |
| N8 | C19 | 1.403175 |
| N8 | H42 | 1.013932 |
| N9 | C18 | 1.318180 |
| N10 | N12 | 1.304134 |
| N10 | C21 | 1.454725 |
| N10 | N13 | 1.302214 |
| N11 | C34 | 1.325935 |
| N11 | C25 | 1.311499 |
| N12 | C33 | 1.309824 |
| N13 | N15 | 1.289126 |
| N14 | C38 | 1.443061 |
| N14 | H49 | 1.009868 |
| N14 | C30 | 1.336571 |
| N15 | C33 | 1.333219 |
| N16 | C36 | 1.151191 |
| C17 | C22 | 1.476063 |
| C17 | C20 | 1.373893 |
| C18 | C20 | 1.402133 |
| C18 | C21 | 1.487594 |
| C19 | C24 | 1.400654 |
| C19 | C23 | 1.401435 |
| C20 | H39 | 1.077755 |
| C21 | H41 | 1.089369 |
| C21 | H40 | 1.089898 |
| C23 | C26 | 1.385753 |
| C23 | C29 | 1.497044 |
| C24 | C30 | 1.502716 |
| C24 | C27 | 1.386073 |
| C25 | C31 | 1.388903 |
| C26 | H43 | 1.082345 |
| C26 | C28 | 1.390287 |
| C27 | H44 | 1.081389 |
| C27 | C28 | 1.390389 |
| C28 | C36 | 1.425977 |
| C29 | H46 | 1.090840 |
| C29 | H47 | 1.088196 |
| C29 | H45 | 1.092349 |
| C31 | C32 | 1.383498 |
| C32 | C35 | 1.384422 |
| C32 | H48 | 1.081529 |
| C33 | C37 | 1.491203 |
| C34 | H50 | 1.082754 |
| C34 | C35 | 1.385198 |
| C35 | H51 | 1.081010 |
| C38 | H52 | 1.090135 |
| C38 | H53 | 1.089249 |
| C38 | H54 | 1.085724 |
Solvation input
| CPCM Dielectric | -0.06409921Eh |
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 | -2305.86575463 | Eh |
| Nuclear Repulsion | 4677.54931555 | Eh |
| Electronic Energy | -6983.41507018 | Eh |
| One Electron Energy | -12467.14915201 | Eh |
| Two Electron Energy | 5483.73408183 | Eh |
| Potential Energy | -4604.04367218 | Eh |
| Kinetic Energy | 2298.17791755 | Eh |
| Virial Ratio | 2.00334519 | |
| Dispersion correction | -0.038950753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.37725 | -22.99847 | 1.37878 |
| y | 2.60161 | -1.50636 | 1.09525 |
| z | 1.28084 | 1.17785 | 2.45869 |
| μ [Debye] | 7.68689 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86575463 | Eh |
| Final Single Point Energy | -2305.90470539 | |
| CPCM Dielectric | -0.06409921 | Eh |
| Nuclear Repulsion | 4677.54931555 | Eh |
| Dispersion correction | -0.038950753 | Eh |
Report data
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