GENERAL INFO
| Title: | Tetraniliprole_CONF271_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347905 |
| 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 | 1.718578 |
| F2 | C37 | 1.332032 |
| F3 | C37 | 1.334470 |
| F4 | C37 | 1.329226 |
| O5 | C22 | 1.215406 |
| O6 | C30 | 1.223910 |
| N7 | C25 | 1.406590 |
| N7 | N9 | 1.330844 |
| N7 | C17 | 1.356926 |
| N8 | H42 | 1.011419 |
| N8 | C19 | 1.402805 |
| N8 | C22 | 1.348344 |
| N9 | C18 | 1.310870 |
| N10 | N13 | 1.303041 |
| N10 | N12 | 1.301545 |
| N10 | C21 | 1.445973 |
| N11 | C34 | 1.324126 |
| N11 | C25 | 1.317075 |
| N12 | C33 | 1.309041 |
| N13 | N15 | 1.288609 |
| N14 | C30 | 1.335264 |
| N14 | H49 | 1.007477 |
| N14 | C38 | 1.443439 |
| N15 | C33 | 1.334026 |
| N16 | C36 | 1.151709 |
| C17 | C20 | 1.368871 |
| C17 | C22 | 1.482390 |
| C18 | C20 | 1.408445 |
| C18 | C21 | 1.493446 |
| C19 | C23 | 1.398175 |
| C19 | C24 | 1.398035 |
| C20 | H39 | 1.077945 |
| C21 | H41 | 1.089191 |
| C21 | H40 | 1.089333 |
| C23 | C26 | 1.386774 |
| C23 | C29 | 1.497232 |
| C24 | C30 | 1.501320 |
| C24 | C27 | 1.385359 |
| C25 | C31 | 1.393317 |
| C26 | H43 | 1.082410 |
| C26 | C28 | 1.391077 |
| C27 | C28 | 1.391276 |
| C27 | H44 | 1.082107 |
| C28 | C36 | 1.426202 |
| C29 | H47 | 1.092315 |
| C29 | H46 | 1.088326 |
| C29 | H45 | 1.091033 |
| C31 | C32 | 1.385717 |
| C32 | C35 | 1.383663 |
| C32 | H48 | 1.081741 |
| C33 | C37 | 1.489372 |
| C34 | C35 | 1.384057 |
| C34 | H50 | 1.082693 |
| C35 | H51 | 1.080731 |
| C38 | H53 | 1.089537 |
| C38 | H52 | 1.086164 |
| C38 | H54 | 1.091260 |
Solvation input
| CPCM Dielectric | -0.06387920Eh |
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 | -2305.87019951 | Eh |
| Nuclear Repulsion | 4337.46288683 | Eh |
| Electronic Energy | -6643.33308634 | Eh |
| One Electron Energy | -11788.86815686 | Eh |
| Two Electron Energy | 5145.53507052 | Eh |
| Potential Energy | -4604.07047275 | Eh |
| Kinetic Energy | 2298.20027324 | Eh |
| Virial Ratio | 2.00333736 | |
| Dispersion correction | -0.030410041 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.28000 | -48.66224 | 1.61776 |
| y | 3.19940 | -3.27118 | -0.07178 |
| z | -28.19251 | 28.33960 | 0.14709 |
| μ [Debye] | 4.13301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87019951 | Eh |
| Final Single Point Energy | -2305.90060955 | |
| CPCM Dielectric | -0.0638792 | Eh |
| Nuclear Repulsion | 4337.46288683 | Eh |
| Dispersion correction | -0.030410041 | Eh |
Report data
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