GENERAL INFO
| Title: | Tetraniliprole_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347899 |
| 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 | 1.717390 |
| F2 | C37 | 1.330416 |
| F3 | C37 | 1.334097 |
| F4 | C37 | 1.330216 |
| O5 | C22 | 1.217405 |
| O6 | C30 | 1.223495 |
| N7 | C25 | 1.419283 |
| N7 | C17 | 1.356885 |
| N7 | N9 | 1.320244 |
| N8 | H42 | 1.013990 |
| N8 | C22 | 1.353337 |
| N8 | C19 | 1.403586 |
| N9 | C18 | 1.320606 |
| N10 | C21 | 1.459673 |
| N10 | N12 | 1.303062 |
| N10 | N13 | 1.301183 |
| N11 | C25 | 1.311473 |
| N11 | C34 | 1.326107 |
| N12 | C33 | 1.310344 |
| N13 | N15 | 1.290445 |
| N14 | C30 | 1.335320 |
| N14 | C38 | 1.443052 |
| N14 | H49 | 1.009530 |
| N15 | C33 | 1.332359 |
| N16 | C36 | 1.151670 |
| C17 | C22 | 1.477914 |
| C17 | C20 | 1.375640 |
| C18 | C21 | 1.487355 |
| C18 | C20 | 1.399547 |
| C19 | C23 | 1.399869 |
| C19 | C24 | 1.399422 |
| C20 | H39 | 1.077262 |
| C21 | H41 | 1.089235 |
| C21 | H40 | 1.088032 |
| C23 | C26 | 1.386177 |
| C23 | C29 | 1.496996 |
| C24 | C27 | 1.385709 |
| C24 | C30 | 1.503848 |
| C25 | C31 | 1.388428 |
| C26 | H43 | 1.082299 |
| C26 | C28 | 1.390925 |
| C27 | C28 | 1.390857 |
| C27 | H44 | 1.082029 |
| C28 | C36 | 1.426031 |
| C29 | H47 | 1.091279 |
| C29 | H45 | 1.088331 |
| C29 | H46 | 1.092226 |
| C31 | C32 | 1.383598 |
| C32 | H48 | 1.081610 |
| C32 | C35 | 1.384846 |
| C33 | C37 | 1.491125 |
| C34 | H50 | 1.082690 |
| C34 | C35 | 1.385244 |
| C35 | H51 | 1.080966 |
| C38 | H53 | 1.090965 |
| C38 | H54 | 1.085143 |
| C38 | H52 | 1.088673 |
Solvation input
| CPCM Dielectric | -0.06385059Eh |
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 | -2305.86583962 | Eh |
| Nuclear Repulsion | 4647.92884362 | Eh |
| Electronic Energy | -6953.79468324 | Eh |
| One Electron Energy | -12407.73540424 | Eh |
| Two Electron Energy | 5453.94072099 | Eh |
| Potential Energy | -4604.05199005 | Eh |
| Kinetic Energy | 2298.18615043 | Eh |
| Virial Ratio | 2.00334163 | |
| Dispersion correction | -0.038304221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.09699 | -24.85710 | 2.23989 |
| y | -1.86676 | 1.56276 | -0.30400 |
| z | -2.57977 | 4.65155 | 2.07178 |
| μ [Debye] | 7.79375 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86583962 | Eh |
| Final Single Point Energy | -2305.90414384 | |
| CPCM Dielectric | -0.06385059 | Eh |
| Nuclear Repulsion | 4647.92884362 | Eh |
| Dispersion correction | -0.038304221 | Eh |
Report data
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