GENERAL INFO
| Title: | Tetraniliprole_CONF218_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347922 |
| 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 | 1.720854 |
| F2 | C37 | 1.333858 |
| F3 | C37 | 1.333191 |
| F4 | C37 | 1.328744 |
| O5 | C22 | 1.216138 |
| O6 | C30 | 1.227611 |
| N7 | N9 | 1.324623 |
| N7 | C17 | 1.358461 |
| N7 | C25 | 1.417960 |
| N8 | C22 | 1.354562 |
| N8 | C19 | 1.405568 |
| N8 | H42 | 1.012255 |
| N9 | C18 | 1.317014 |
| N10 | N12 | 1.301352 |
| N10 | C21 | 1.456372 |
| N10 | N13 | 1.303109 |
| N11 | C34 | 1.325912 |
| N11 | C25 | 1.312408 |
| N12 | C33 | 1.310491 |
| N13 | N15 | 1.290405 |
| N14 | C30 | 1.331918 |
| N14 | H49 | 1.007641 |
| N14 | C38 | 1.445265 |
| N15 | C33 | 1.333319 |
| N16 | C36 | 1.151948 |
| C17 | C20 | 1.372472 |
| C17 | C22 | 1.475544 |
| C18 | C21 | 1.488454 |
| C18 | C20 | 1.403055 |
| C19 | C24 | 1.402642 |
| C19 | C23 | 1.397370 |
| C20 | H39 | 1.078974 |
| C21 | H40 | 1.088878 |
| C21 | H41 | 1.088532 |
| C23 | C29 | 1.496945 |
| C23 | C26 | 1.390491 |
| C24 | C27 | 1.382185 |
| C24 | C30 | 1.498616 |
| C25 | C31 | 1.390382 |
| C26 | H43 | 1.082669 |
| C26 | C28 | 1.388926 |
| C27 | H44 | 1.082224 |
| C27 | C28 | 1.392061 |
| C28 | C36 | 1.426107 |
| C29 | H46 | 1.090384 |
| C29 | H45 | 1.089376 |
| C29 | H47 | 1.089534 |
| C31 | C32 | 1.383350 |
| C32 | H48 | 1.081587 |
| C32 | C35 | 1.384725 |
| C33 | C37 | 1.492007 |
| C34 | C35 | 1.384852 |
| C34 | H50 | 1.082792 |
| C35 | H51 | 1.080917 |
| C38 | H53 | 1.090555 |
| C38 | H54 | 1.086207 |
| C38 | H52 | 1.090766 |
Solvation input
| CPCM Dielectric | -0.05999265Eh |
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 | -2305.87331142 | Eh |
| Nuclear Repulsion | 4439.79600830 | Eh |
| Electronic Energy | -6745.66931972 | Eh |
| One Electron Energy | -11992.24349632 | Eh |
| Two Electron Energy | 5246.57417660 | Eh |
| Potential Energy | -4604.03994411 | Eh |
| Kinetic Energy | 2298.16663269 | Eh |
| Virial Ratio | 2.00335340 | |
| Dispersion correction | -0.030724586 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.11301 | -31.47355 | 1.63946 |
| y | -13.37669 | 15.17210 | 1.79542 |
| z | 0.99208 | -0.69899 | 0.29308 |
| μ [Debye] | 6.22468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87331142 | Eh |
| Final Single Point Energy | -2305.90403601 | |
| CPCM Dielectric | -0.05999265 | Eh |
| Nuclear Repulsion | 4439.7960083 | Eh |
| Dispersion correction | -0.030724586 | Eh |
Report data
This HTML file
