GENERAL INFO
| Title: | Tetraniliprole_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347892 |
| 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 | 1.715061 |
| F2 | C37 | 1.330034 |
| F3 | C37 | 1.335042 |
| F4 | C37 | 1.329973 |
| O5 | C22 | 1.217100 |
| O6 | C30 | 1.224162 |
| N7 | N9 | 1.326795 |
| N7 | C17 | 1.362933 |
| N7 | C25 | 1.416192 |
| N8 | C19 | 1.400308 |
| N8 | H42 | 1.014146 |
| N8 | C22 | 1.350289 |
| N9 | C18 | 1.316396 |
| N10 | C21 | 1.455194 |
| N10 | N13 | 1.302415 |
| N10 | N12 | 1.301588 |
| N11 | C34 | 1.325389 |
| N11 | C25 | 1.316101 |
| N12 | C33 | 1.309620 |
| N13 | N15 | 1.290243 |
| N14 | H49 | 1.007780 |
| N14 | C38 | 1.443927 |
| N14 | C30 | 1.335307 |
| N15 | C33 | 1.333407 |
| N16 | C36 | 1.151820 |
| C17 | C22 | 1.479387 |
| C17 | C20 | 1.370612 |
| C18 | C21 | 1.490322 |
| C18 | C20 | 1.403306 |
| C19 | C23 | 1.398486 |
| C19 | C24 | 1.399349 |
| C20 | H39 | 1.077624 |
| C21 | H41 | 1.087402 |
| C21 | H40 | 1.088727 |
| C23 | C29 | 1.497040 |
| C23 | C26 | 1.386361 |
| C24 | C30 | 1.500713 |
| C24 | C27 | 1.384774 |
| C25 | C31 | 1.388870 |
| C26 | C28 | 1.391178 |
| C26 | H43 | 1.082380 |
| C27 | C28 | 1.391570 |
| C27 | H44 | 1.082144 |
| C28 | C36 | 1.425544 |
| C29 | H45 | 1.092288 |
| C29 | H47 | 1.091127 |
| C29 | H46 | 1.088360 |
| C31 | C32 | 1.385315 |
| C32 | C35 | 1.383273 |
| C32 | H48 | 1.081550 |
| C33 | C37 | 1.490026 |
| C34 | H50 | 1.082398 |
| C34 | C35 | 1.385520 |
| C35 | H51 | 1.080846 |
| C38 | H54 | 1.086601 |
| C38 | H52 | 1.091766 |
| C38 | H53 | 1.088999 |
Solvation input
| CPCM Dielectric | -0.05856655Eh |
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 | -2305.86986754 | Eh |
| Nuclear Repulsion | 4422.25427628 | Eh |
| Electronic Energy | -6728.12414382 | Eh |
| One Electron Energy | -11958.19621203 | Eh |
| Two Electron Energy | 5230.07206821 | Eh |
| Potential Energy | -4604.06416316 | Eh |
| Kinetic Energy | 2298.19429562 | Eh |
| Virial Ratio | 2.00333983 | |
| Dispersion correction | -0.032238701 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.70688 | -43.15960 | 2.54728 |
| y | -5.53992 | 7.06903 | 1.52911 |
| z | -7.81019 | 8.71128 | 0.90109 |
| μ [Debye] | 7.89136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86986754 | Eh |
| Final Single Point Energy | -2305.90210625 | |
| CPCM Dielectric | -0.05856655 | Eh |
| Nuclear Repulsion | 4422.25427628 | Eh |
| Dispersion correction | -0.032238701 | Eh |
Report data
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