GENERAL INFO
| Title: | Acynonapyr_CONF147_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348578 |
| 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 | 1.342833 |
| F2 | C32 | 1.344055 |
| F3 | C32 | 1.335795 |
| F4 | C33 | 1.339267 |
| F5 | C33 | 1.342530 |
| F6 | C33 | 1.337178 |
| O7 | C20 | 1.343238 |
| O7 | C16 | 1.434202 |
| O8 | N10 | 1.419495 |
| O8 | C21 | 1.338573 |
| O9 | C31 | 1.422596 |
| O9 | C22 | 1.346442 |
| N10 | C12 | 1.465704 |
| N10 | C13 | 1.463800 |
| N11 | C29 | 1.330902 |
| N11 | C21 | 1.313829 |
| C12 | C17 | 1.530087 |
| C12 | H36 | 1.091311 |
| C12 | C14 | 1.533057 |
| C13 | C15 | 1.534865 |
| C13 | H37 | 1.091832 |
| C13 | C18 | 1.529105 |
| C14 | H38 | 1.093230 |
| C14 | H39 | 1.091538 |
| C14 | C16 | 1.526277 |
| C15 | H40 | 1.091582 |
| C15 | C16 | 1.524407 |
| C15 | H41 | 1.092503 |
| C16 | H42 | 1.091392 |
| C17 | H44 | 1.092385 |
| C17 | C19 | 1.526416 |
| C17 | H43 | 1.091128 |
| C18 | H46 | 1.090944 |
| C18 | C19 | 1.525877 |
| C18 | H45 | 1.092163 |
| C19 | H48 | 1.091661 |
| C19 | H47 | 1.090373 |
| C20 | C22 | 1.413654 |
| C20 | C23 | 1.384221 |
| C21 | C24 | 1.400530 |
| C22 | C25 | 1.380007 |
| C23 | C26 | 1.393095 |
| C23 | H49 | 1.080781 |
| C24 | H50 | 1.081081 |
| C24 | C28 | 1.370910 |
| C25 | C27 | 1.397577 |
| C25 | H51 | 1.081735 |
| C26 | C27 | 1.379546 |
| C26 | H52 | 1.080929 |
| C27 | C32 | 1.491416 |
| C28 | C30 | 1.397197 |
| C28 | H53 | 1.081875 |
| C29 | H54 | 1.082924 |
| C29 | C30 | 1.380218 |
| C30 | C33 | 1.488435 |
| C31 | H56 | 1.095972 |
| C31 | C34 | 1.512234 |
| C31 | H55 | 1.095849 |
| C34 | H58 | 1.092546 |
| C34 | H57 | 1.092555 |
| C34 | C35 | 1.521018 |
| C35 | H60 | 1.089409 |
| C35 | H61 | 1.091153 |
| C35 | H59 | 1.091142 |
Solvation input
| CPCM Dielectric | -0.03657053Eh |
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 | -1864.66695188 | Eh |
| Nuclear Repulsion | 3775.12460107 | Eh |
| Electronic Energy | -5639.79155295 | Eh |
| One Electron Energy | -10069.50557026 | Eh |
| Two Electron Energy | 4429.71401731 | Eh |
| Potential Energy | -3722.02756174 | Eh |
| Kinetic Energy | 1857.36060986 | Eh |
| Virial Ratio | 2.00393372 | |
| Dispersion correction | -0.030525756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.96446 | -18.65225 | 0.31222 |
| y | 37.45147 | -36.13163 | 1.31984 |
| z | -2.27464 | 2.13764 | -0.13700 |
| μ [Debye] | 3.46489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66695188 | Eh |
| Final Single Point Energy | -1864.69747764 | |
| CPCM Dielectric | -0.03657053 | Eh |
| Nuclear Repulsion | 3775.12460107 | Eh |
| Dispersion correction | -0.030525756 | Eh |
Report data
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