GENERAL INFO
| Title: | Acynonapyr_CONF774_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348537 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.343077 |
| F2 | C32 | 1.335989 |
| F3 | C32 | 1.343395 |
| F4 | C33 | 1.340082 |
| F5 | C33 | 1.336251 |
| F6 | C33 | 1.342469 |
| O7 | C20 | 1.342896 |
| O7 | C16 | 1.430740 |
| O8 | N10 | 1.413722 |
| O8 | C21 | 1.344559 |
| O9 | C22 | 1.344546 |
| O9 | C31 | 1.423353 |
| N10 | C13 | 1.466056 |
| N10 | C12 | 1.464166 |
| N11 | C21 | 1.318797 |
| N11 | C29 | 1.325935 |
| C12 | C17 | 1.530856 |
| C12 | H36 | 1.092316 |
| C12 | C14 | 1.531291 |
| C13 | C18 | 1.530599 |
| C13 | C15 | 1.528690 |
| C13 | H37 | 1.093089 |
| C14 | H39 | 1.091352 |
| C14 | C16 | 1.527714 |
| C14 | H38 | 1.093130 |
| C15 | H40 | 1.091591 |
| C15 | H41 | 1.093507 |
| C15 | C16 | 1.523758 |
| C16 | H42 | 1.091503 |
| C17 | H44 | 1.092927 |
| C17 | C19 | 1.527872 |
| C17 | H43 | 1.092118 |
| C18 | H46 | 1.092111 |
| C18 | H45 | 1.092869 |
| C18 | C19 | 1.528277 |
| C19 | H48 | 1.091771 |
| C19 | H47 | 1.090832 |
| C20 | C23 | 1.383113 |
| C20 | C22 | 1.413704 |
| C21 | C24 | 1.395915 |
| C22 | C25 | 1.379845 |
| C23 | C26 | 1.392846 |
| C23 | H49 | 1.080945 |
| C24 | H50 | 1.077926 |
| C24 | C28 | 1.376177 |
| C25 | H51 | 1.082188 |
| C25 | C27 | 1.398471 |
| C26 | H52 | 1.080668 |
| C26 | C27 | 1.379183 |
| C27 | C32 | 1.490684 |
| C28 | H53 | 1.082617 |
| C28 | C30 | 1.393175 |
| C29 | C30 | 1.383042 |
| C29 | H54 | 1.082565 |
| C30 | C33 | 1.488172 |
| C31 | C34 | 1.511785 |
| C31 | H56 | 1.095186 |
| C31 | H55 | 1.095939 |
| C34 | H58 | 1.092423 |
| C34 | C35 | 1.521279 |
| C34 | H57 | 1.093029 |
| C35 | H61 | 1.090243 |
| C35 | H59 | 1.090116 |
| C35 | H60 | 1.091515 |
Solvation input
| CPCM Dielectric | -0.03661867Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.66717922 | Eh |
| Nuclear Repulsion | 3766.26765368 | Eh |
| Electronic Energy | -5630.93483291 | Eh |
| One Electron Energy | -10050.99120311 | Eh |
| Two Electron Energy | 4420.05637021 | Eh |
| Potential Energy | -3722.03889233 | Eh |
| Kinetic Energy | 1857.37171310 | Eh |
| Virial Ratio | 2.00392784 | |
| Dispersion correction | -0.031272688 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.24457 | -12.50497 | 0.73961 |
| y | 15.91699 | -15.50606 | 0.41092 |
| z | -13.08486 | 12.31419 | -0.77066 |
| μ [Debye] | 2.90900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66717922 | Eh |
| Final Single Point Energy | -1864.69845191 | |
| CPCM Dielectric | -0.03661867 | Eh |
| Nuclear Repulsion | 3766.26765368 | Eh |
| Dispersion correction | -0.031272688 | Eh |
Report data
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