GENERAL INFO
| Title: | Tetraniliprole_CONF276_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347903 |
| 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 | 1.718400 |
| F2 | C37 | 1.328526 |
| F3 | C37 | 1.334688 |
| F4 | C37 | 1.331574 |
| O5 | C22 | 1.215300 |
| O6 | C30 | 1.223974 |
| N7 | C25 | 1.406826 |
| N7 | N9 | 1.330916 |
| N7 | C17 | 1.357364 |
| N8 | C19 | 1.401809 |
| N8 | H42 | 1.011084 |
| N8 | C22 | 1.349453 |
| N9 | C18 | 1.310792 |
| N10 | N13 | 1.303208 |
| N10 | C21 | 1.446500 |
| N10 | N12 | 1.301452 |
| N11 | C25 | 1.317118 |
| N11 | C34 | 1.323947 |
| N12 | C33 | 1.309214 |
| N13 | N15 | 1.288894 |
| N14 | C38 | 1.443582 |
| N14 | H49 | 1.007457 |
| N14 | C30 | 1.335348 |
| N15 | C33 | 1.334176 |
| N16 | C36 | 1.151640 |
| C17 | C20 | 1.368719 |
| C17 | C22 | 1.482276 |
| C18 | C20 | 1.409181 |
| C18 | C21 | 1.494111 |
| C19 | C23 | 1.398895 |
| C19 | C24 | 1.397975 |
| C20 | H39 | 1.078069 |
| C21 | H40 | 1.089421 |
| C21 | H41 | 1.089249 |
| C23 | C29 | 1.497418 |
| C23 | C26 | 1.386482 |
| C24 | C30 | 1.501051 |
| C24 | C27 | 1.385574 |
| C25 | C31 | 1.393290 |
| C26 | C28 | 1.391249 |
| C26 | H43 | 1.082358 |
| C27 | C28 | 1.391096 |
| C27 | H44 | 1.082119 |
| C28 | C36 | 1.426024 |
| C29 | H47 | 1.091507 |
| C29 | H46 | 1.088410 |
| C29 | H45 | 1.092469 |
| C31 | C32 | 1.385637 |
| C32 | H48 | 1.081783 |
| C32 | C35 | 1.383492 |
| C33 | C37 | 1.490402 |
| C34 | H50 | 1.082765 |
| C34 | C35 | 1.384452 |
| C35 | H51 | 1.080682 |
| C38 | H52 | 1.091400 |
| C38 | H54 | 1.086355 |
| C38 | H53 | 1.089713 |
Solvation input
| CPCM Dielectric | -0.06439542Eh |
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 | -2305.87052246 | Eh |
| Nuclear Repulsion | 4335.34711472 | Eh |
| Electronic Energy | -6641.21763718 | Eh |
| One Electron Energy | -11784.59833575 | Eh |
| Two Electron Energy | 5143.38069857 | Eh |
| Potential Energy | -4604.05964171 | Eh |
| Kinetic Energy | 2298.18911924 | Eh |
| Virial Ratio | 2.00334237 | |
| Dispersion correction | -0.030311955 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.30512 | -45.08045 | 1.22467 |
| y | -8.48108 | 7.47279 | -1.00829 |
| z | -33.64074 | 33.40521 | -0.23553 |
| μ [Debye] | 4.07636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87052246 | Eh |
| Final Single Point Energy | -2305.90083442 | |
| CPCM Dielectric | -0.06439542 | Eh |
| Nuclear Repulsion | 4335.34711472 | Eh |
| Dispersion correction | -0.030311955 | Eh |
Report data
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