GENERAL INFO
| Title: | Acrinathrin_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453223 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H21F6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C30 | 1.333961 |
| F2 | C30 | 1.330813 |
| F3 | C30 | 1.331118 |
| F4 | C31 | 1.331993 |
| F5 | C31 | 1.331400 |
| F6 | C31 | 1.334228 |
| O7 | C19 | 1.347840 |
| O7 | C21 | 1.419356 |
| O8 | C19 | 1.203392 |
| O9 | C22 | 1.359116 |
| O9 | C26 | 1.405035 |
| O10 | C22 | 1.202729 |
| O11 | C28 | 1.361416 |
| O11 | C33 | 1.370056 |
| N12 | C24 | 1.148491 |
| C13 | C15 | 1.508707 |
| C13 | C16 | 1.509525 |
| C13 | C17 | 1.509012 |
| C13 | C14 | 1.506452 |
| C14 | H39 | 1.081095 |
| C14 | C18 | 1.463257 |
| C14 | C15 | 1.532589 |
| C15 | H40 | 1.083481 |
| C15 | C19 | 1.471911 |
| C16 | H42 | 1.091362 |
| C16 | H41 | 1.090435 |
| C16 | H43 | 1.091716 |
| C17 | H44 | 1.091393 |
| C17 | H45 | 1.086261 |
| C17 | H46 | 1.091636 |
| C18 | C20 | 1.341565 |
| C18 | H47 | 1.082872 |
| C20 | H48 | 1.082289 |
| C20 | C22 | 1.460982 |
| C21 | C23 | 1.515094 |
| C21 | C24 | 1.466933 |
| C21 | H49 | 1.093495 |
| C23 | C25 | 1.390132 |
| C23 | C27 | 1.386110 |
| C25 | C28 | 1.387299 |
| C25 | H50 | 1.082771 |
| C26 | H51 | 1.096059 |
| C26 | C31 | 1.529262 |
| C26 | C30 | 1.529903 |
| C27 | C29 | 1.388554 |
| C27 | H52 | 1.082326 |
| C28 | C32 | 1.390046 |
| C29 | C32 | 1.383282 |
| C29 | H53 | 1.082030 |
| C32 | H54 | 1.082771 |
| C33 | C35 | 1.390286 |
| C33 | C34 | 1.387436 |
| C34 | C36 | 1.387755 |
| C34 | H55 | 1.083091 |
| C35 | H56 | 1.083428 |
| C35 | C37 | 1.386750 |
| C36 | C38 | 1.387626 |
| C36 | H57 | 1.082508 |
| C37 | H58 | 1.081909 |
| C37 | C38 | 1.388853 |
| C38 | H59 | 1.081986 |
Solvation input
| CPCM Dielectric | -0.03889761Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.58881740 | Eh |
| Nuclear Repulsion | 4406.37770112 | Eh |
| Electronic Energy | -6439.96651852 | Eh |
| One Electron Energy | -11558.71221990 | Eh |
| Two Electron Energy | 5118.74570137 | Eh |
| Potential Energy | -4059.32376521 | Eh |
| Kinetic Energy | 2025.73494780 | Eh |
| Virial Ratio | 2.00387705 | |
| Dispersion correction | -0.035025345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.22666 | 59.43926 | 0.21260 |
| y | 0.55049 | -0.66229 | -0.11180 |
| z | -12.18654 | 10.54062 | -1.64592 |
| μ [Debye] | 4.22792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5888174 | Eh |
| Final Single Point Energy | -2033.62384275 | |
| CPCM Dielectric | -0.03889761 | Eh |
| Nuclear Repulsion | 4406.37770112 | Eh |
| Dispersion correction | -0.035025345 | Eh |
Report data
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