GENERAL INFO
| Title: | Tetraniliprole_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347943 |
| 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 | 1.719271 |
| F2 | C37 | 1.328186 |
| F3 | C37 | 1.333849 |
| F4 | C37 | 1.333130 |
| O5 | C22 | 1.216548 |
| O6 | C30 | 1.223694 |
| N7 | N9 | 1.331577 |
| N7 | C17 | 1.363985 |
| N7 | C25 | 1.410006 |
| N8 | C19 | 1.396128 |
| N8 | H42 | 1.013280 |
| N8 | C22 | 1.356554 |
| N9 | C18 | 1.313696 |
| N10 | N13 | 1.304434 |
| N10 | C21 | 1.451074 |
| N10 | N12 | 1.301690 |
| N11 | C34 | 1.324890 |
| N11 | C25 | 1.315977 |
| N12 | C33 | 1.310898 |
| N13 | N15 | 1.289236 |
| N14 | H49 | 1.006897 |
| N14 | C38 | 1.442270 |
| N14 | C30 | 1.334794 |
| N15 | C33 | 1.333997 |
| N16 | C36 | 1.151857 |
| C17 | C20 | 1.370978 |
| C17 | C22 | 1.485718 |
| C18 | C21 | 1.494605 |
| C18 | C20 | 1.405454 |
| C19 | C23 | 1.404057 |
| C19 | C24 | 1.400625 |
| C20 | H39 | 1.077908 |
| C21 | H41 | 1.087547 |
| C21 | H40 | 1.089862 |
| C23 | C26 | 1.384095 |
| C23 | C29 | 1.497195 |
| C24 | C27 | 1.386890 |
| C24 | C30 | 1.500456 |
| C25 | C31 | 1.393572 |
| C26 | H43 | 1.082349 |
| C26 | C28 | 1.391486 |
| C27 | C28 | 1.388495 |
| C27 | H44 | 1.082221 |
| C28 | C36 | 1.425080 |
| C29 | H45 | 1.089467 |
| C29 | H47 | 1.093484 |
| C29 | H46 | 1.088375 |
| C31 | C32 | 1.384514 |
| C32 | H48 | 1.081724 |
| C32 | C35 | 1.383729 |
| C33 | C37 | 1.492373 |
| C34 | H50 | 1.082771 |
| C34 | C35 | 1.383801 |
| C35 | H51 | 1.080746 |
| C38 | H53 | 1.088355 |
| C38 | H52 | 1.091580 |
| C38 | H54 | 1.084829 |
Solvation input
| CPCM Dielectric | -0.06320605Eh |
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 | -2305.86017489 | Eh |
| Nuclear Repulsion | 4686.15457956 | Eh |
| Electronic Energy | -6992.01475444 | Eh |
| One Electron Energy | -12482.72669513 | Eh |
| Two Electron Energy | 5490.71194068 | Eh |
| Potential Energy | -4604.04029011 | Eh |
| Kinetic Energy | 2298.18011522 | Eh |
| Virial Ratio | 2.00334180 | |
| Dispersion correction | -0.042911157 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.94815 | -37.58292 | 3.36523 |
| y | 2.61263 | -3.70044 | -1.08781 |
| z | -1.62829 | 4.11718 | 2.48888 |
| μ [Debye] | 10.99240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86017489 | Eh |
| Final Single Point Energy | -2305.90308604 | |
| CPCM Dielectric | -0.06320605 | Eh |
| Nuclear Repulsion | 4686.15457956 | Eh |
| Dispersion correction | -0.042911157 | Eh |
Report data
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