GENERAL INFO
| Title: | Tetraniliprole_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347897 |
| 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 | 1.715688 |
| F2 | C37 | 1.334862 |
| F3 | C37 | 1.331092 |
| F4 | C37 | 1.329111 |
| O5 | C22 | 1.216558 |
| O6 | C30 | 1.224547 |
| N7 | N9 | 1.326293 |
| N7 | C17 | 1.363647 |
| N7 | C25 | 1.416161 |
| N8 | C22 | 1.351400 |
| N8 | H42 | 1.014776 |
| N8 | C19 | 1.399173 |
| N9 | C18 | 1.316243 |
| N10 | C21 | 1.454955 |
| N10 | N12 | 1.301313 |
| N10 | N13 | 1.302804 |
| N11 | C25 | 1.315949 |
| N11 | C34 | 1.324995 |
| N12 | C33 | 1.310400 |
| N13 | N15 | 1.290258 |
| N14 | H49 | 1.007545 |
| N14 | C38 | 1.443875 |
| N14 | C30 | 1.334099 |
| N15 | C33 | 1.333495 |
| N16 | C36 | 1.151896 |
| C17 | C22 | 1.480856 |
| C17 | C20 | 1.370910 |
| C18 | C21 | 1.489439 |
| C18 | C20 | 1.403859 |
| C19 | C23 | 1.399924 |
| C19 | C24 | 1.399122 |
| C20 | H39 | 1.078065 |
| C21 | H41 | 1.088229 |
| C21 | H40 | 1.088388 |
| C23 | C26 | 1.386319 |
| C23 | C29 | 1.497160 |
| C24 | C30 | 1.500242 |
| C24 | C27 | 1.384873 |
| C25 | C31 | 1.389012 |
| C26 | H43 | 1.082392 |
| C26 | C28 | 1.391247 |
| C27 | C28 | 1.391134 |
| C27 | H44 | 1.082193 |
| C28 | C36 | 1.425500 |
| C29 | H45 | 1.088283 |
| C29 | H46 | 1.091093 |
| C29 | H47 | 1.092702 |
| C31 | C32 | 1.385644 |
| C32 | C35 | 1.383231 |
| C32 | H48 | 1.081590 |
| C33 | C37 | 1.491542 |
| C34 | C35 | 1.385522 |
| C34 | H50 | 1.082343 |
| C35 | H51 | 1.080808 |
| C38 | H54 | 1.090140 |
| C38 | H53 | 1.091275 |
| C38 | H52 | 1.086304 |
Solvation input
| CPCM Dielectric | -0.05949161Eh |
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 | -2305.87082798 | Eh |
| Nuclear Repulsion | 4405.45166097 | Eh |
| Electronic Energy | -6711.32248895 | Eh |
| One Electron Energy | -11924.51135805 | Eh |
| Two Electron Energy | 5213.18886909 | Eh |
| Potential Energy | -4604.04648662 | Eh |
| Kinetic Energy | 2298.17565864 | Eh |
| Virial Ratio | 2.00334838 | |
| Dispersion correction | -0.032073902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.12709 | -45.58491 | 2.54218 |
| y | -2.76530 | 3.63542 | 0.87012 |
| z | -16.56829 | 18.14171 | 1.57342 |
| μ [Debye] | 7.91452 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87082798 | Eh |
| Final Single Point Energy | -2305.90290188 | |
| CPCM Dielectric | -0.05949161 | Eh |
| Nuclear Repulsion | 4405.45166097 | Eh |
| Dispersion correction | -0.032073902 | Eh |
Report data
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