GENERAL INFO
| Title: | Tetraniliprole_CONF262_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347911 |
| 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 | 1.720485 |
| F2 | C37 | 1.329851 |
| F3 | C37 | 1.330549 |
| F4 | C37 | 1.335154 |
| O5 | C22 | 1.216706 |
| O6 | C30 | 1.227417 |
| N7 | C17 | 1.358772 |
| N7 | N9 | 1.324711 |
| N7 | C25 | 1.416474 |
| N8 | H42 | 1.011319 |
| N8 | C19 | 1.408644 |
| N8 | C22 | 1.351972 |
| N9 | C18 | 1.316479 |
| N10 | N12 | 1.301797 |
| N10 | C21 | 1.453604 |
| N10 | N13 | 1.303027 |
| N11 | C25 | 1.313121 |
| N11 | C34 | 1.325178 |
| N12 | C33 | 1.309990 |
| N13 | N15 | 1.289452 |
| N14 | H49 | 1.007510 |
| N14 | C38 | 1.444383 |
| N14 | C30 | 1.333076 |
| N15 | C33 | 1.333475 |
| N16 | C36 | 1.151504 |
| C17 | C20 | 1.373028 |
| C17 | C22 | 1.478091 |
| C18 | C21 | 1.489397 |
| C18 | C20 | 1.404408 |
| C19 | C24 | 1.402028 |
| C19 | C23 | 1.398160 |
| C20 | H39 | 1.079272 |
| C21 | H40 | 1.088112 |
| C21 | H41 | 1.088852 |
| C23 | C29 | 1.496456 |
| C23 | C26 | 1.390448 |
| C24 | C27 | 1.383501 |
| C24 | C30 | 1.498468 |
| C25 | C31 | 1.389951 |
| C26 | C28 | 1.388829 |
| C26 | H43 | 1.082494 |
| C27 | C28 | 1.391121 |
| C27 | H44 | 1.082196 |
| C28 | C36 | 1.426492 |
| C29 | H45 | 1.090176 |
| C29 | H47 | 1.088899 |
| C29 | H46 | 1.089269 |
| C31 | C32 | 1.383872 |
| C32 | H48 | 1.081667 |
| C32 | C35 | 1.384184 |
| C33 | C37 | 1.490358 |
| C34 | H50 | 1.082777 |
| C34 | C35 | 1.385151 |
| C35 | H51 | 1.080891 |
| C38 | H52 | 1.090650 |
| C38 | H53 | 1.085908 |
| C38 | H54 | 1.089850 |
Solvation input
| CPCM Dielectric | -0.05918871Eh |
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 | -2305.87316068 | Eh |
| Nuclear Repulsion | 4305.06987837 | Eh |
| Electronic Energy | -6610.94303904 | Eh |
| One Electron Energy | -11722.68581291 | Eh |
| Two Electron Energy | 5111.74277387 | Eh |
| Potential Energy | -4604.04396273 | Eh |
| Kinetic Energy | 2298.17080206 | Eh |
| Virial Ratio | 2.00335152 | |
| Dispersion correction | -0.029861342 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.93324 | -33.18574 | 1.74750 |
| y | -32.72880 | 32.13047 | -0.59833 |
| z | -1.69734 | 3.41407 | 1.71673 |
| μ [Debye] | 6.40962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87316068 | Eh |
| Final Single Point Energy | -2305.90302202 | |
| CPCM Dielectric | -0.05918871 | Eh |
| Nuclear Repulsion | 4305.06987837 | Eh |
| Dispersion correction | -0.029861342 | Eh |
Report data
This HTML file
