GENERAL INFO
| Title: | Tetraniliprole_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347901 |
| 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 | 1.715872 |
| F2 | C37 | 1.333757 |
| F3 | C37 | 1.327876 |
| F4 | C37 | 1.333328 |
| O5 | C22 | 1.216974 |
| O6 | C30 | 1.224075 |
| N7 | N9 | 1.326528 |
| N7 | C17 | 1.363693 |
| N7 | C25 | 1.416338 |
| N8 | C22 | 1.350593 |
| N8 | H42 | 1.014424 |
| N8 | C19 | 1.400287 |
| N9 | C18 | 1.316246 |
| N10 | C21 | 1.454379 |
| N10 | N13 | 1.302580 |
| N10 | N12 | 1.300989 |
| N11 | C25 | 1.315970 |
| N11 | C34 | 1.325322 |
| N12 | C33 | 1.310594 |
| N13 | N15 | 1.290605 |
| N14 | C30 | 1.335472 |
| N14 | C38 | 1.443432 |
| N14 | H49 | 1.007915 |
| N15 | C33 | 1.332630 |
| N16 | C36 | 1.151693 |
| C17 | C22 | 1.480599 |
| C17 | C20 | 1.370987 |
| C18 | C21 | 1.489088 |
| C18 | C20 | 1.403494 |
| C19 | C24 | 1.399357 |
| C19 | C23 | 1.399186 |
| C20 | H39 | 1.078062 |
| C21 | H40 | 1.088544 |
| C21 | H41 | 1.088181 |
| C23 | C26 | 1.386212 |
| C23 | C29 | 1.497230 |
| C24 | C30 | 1.500447 |
| C24 | C27 | 1.385084 |
| C25 | C31 | 1.389306 |
| C26 | C28 | 1.391166 |
| C26 | H43 | 1.082348 |
| C27 | C28 | 1.391058 |
| C27 | H44 | 1.082141 |
| C28 | C36 | 1.425467 |
| C29 | H46 | 1.092571 |
| C29 | H47 | 1.091178 |
| C29 | H45 | 1.088359 |
| C31 | C32 | 1.385362 |
| C32 | H48 | 1.081566 |
| C32 | C35 | 1.383236 |
| C33 | C37 | 1.490944 |
| C34 | H50 | 1.082411 |
| C34 | C35 | 1.385406 |
| C35 | H51 | 1.080872 |
| C38 | H54 | 1.086701 |
| C38 | H53 | 1.091882 |
| C38 | H52 | 1.088452 |
Solvation input
| CPCM Dielectric | -0.05847223Eh |
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 | -2305.87088640 | Eh |
| Nuclear Repulsion | 4349.18823054 | Eh |
| Electronic Energy | -6655.05911694 | Eh |
| One Electron Energy | -11811.52585697 | Eh |
| Two Electron Energy | 5156.46674003 | Eh |
| Potential Energy | -4604.05267677 | Eh |
| Kinetic Energy | 2298.18179037 | Eh |
| Virial Ratio | 2.00334573 | |
| Dispersion correction | -0.031556499 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.96850 | -44.14688 | 1.82163 |
| y | 2.95961 | -2.50713 | 0.45249 |
| z | -15.64613 | 17.28075 | 1.63463 |
| μ [Debye] | 6.32651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.8708864 | Eh |
| Final Single Point Energy | -2305.9024429 | |
| CPCM Dielectric | -0.05847223 | Eh |
| Nuclear Repulsion | 4349.18823054 | Eh |
| Dispersion correction | -0.031556499 | Eh |
Report data
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