GENERAL INFO
| Title: | Tetraniliprole_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347896 |
| 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 | 1.715882 |
| F2 | C37 | 1.328850 |
| F3 | C37 | 1.330756 |
| F4 | C37 | 1.335601 |
| O5 | C22 | 1.217175 |
| O6 | C30 | 1.224316 |
| N7 | N9 | 1.324588 |
| N7 | C25 | 1.416422 |
| N7 | C17 | 1.362748 |
| N8 | C19 | 1.401029 |
| N8 | C22 | 1.350069 |
| N8 | H42 | 1.014072 |
| N9 | C18 | 1.318011 |
| N10 | N13 | 1.302312 |
| N10 | C21 | 1.455098 |
| N10 | N12 | 1.301538 |
| N11 | C25 | 1.315602 |
| N11 | C34 | 1.325193 |
| N12 | C33 | 1.310475 |
| N13 | N15 | 1.289852 |
| N14 | H49 | 1.007896 |
| N14 | C38 | 1.443754 |
| N14 | C30 | 1.335014 |
| N15 | C33 | 1.332746 |
| N16 | C36 | 1.151713 |
| C17 | C22 | 1.480640 |
| C17 | C20 | 1.372182 |
| C18 | C21 | 1.489019 |
| C18 | C20 | 1.401379 |
| C19 | C24 | 1.398795 |
| C19 | C23 | 1.398610 |
| C20 | H39 | 1.077775 |
| C21 | H40 | 1.088011 |
| C21 | H41 | 1.088462 |
| C23 | C26 | 1.386693 |
| C23 | C29 | 1.497139 |
| C24 | C27 | 1.384756 |
| C24 | C30 | 1.500641 |
| C25 | C31 | 1.388930 |
| C26 | C28 | 1.391210 |
| C26 | H43 | 1.082381 |
| C27 | C28 | 1.391565 |
| C27 | H44 | 1.082104 |
| C28 | C36 | 1.425794 |
| C29 | H47 | 1.092415 |
| C29 | H46 | 1.091138 |
| C29 | H45 | 1.088407 |
| C31 | C32 | 1.385082 |
| C32 | C35 | 1.383196 |
| C32 | H48 | 1.081570 |
| C33 | C37 | 1.490270 |
| C34 | C35 | 1.385372 |
| C34 | H50 | 1.082412 |
| C35 | H51 | 1.080835 |
| C38 | H52 | 1.089184 |
| C38 | H54 | 1.091894 |
| C38 | H53 | 1.086764 |
Solvation input
| CPCM Dielectric | -0.05889168Eh |
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 | -2305.87015117 | Eh |
| Nuclear Repulsion | 4355.08141586 | Eh |
| Electronic Energy | -6660.95156703 | Eh |
| One Electron Energy | -11823.42617902 | Eh |
| Two Electron Energy | 5162.47461199 | Eh |
| Potential Energy | -4604.05663602 | Eh |
| Kinetic Energy | 2298.18648485 | Eh |
| Virial Ratio | 2.00334336 | |
| Dispersion correction | -0.031735109 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.79191 | -45.13065 | 1.66126 |
| y | -14.36944 | 14.68074 | 0.31130 |
| z | 1.88150 | -1.25051 | 0.63098 |
| μ [Debye] | 4.58569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87015117 | Eh |
| Final Single Point Energy | -2305.90188627 | |
| CPCM Dielectric | -0.05889168 | Eh |
| Nuclear Repulsion | 4355.08141586 | Eh |
| Dispersion correction | -0.031735109 | Eh |
Report data
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