GENERAL INFO
| Title: | Acrinathrin_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453159 |
| 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 | 1.332660 |
| F2 | C30 | 1.332224 |
| F3 | C30 | 1.332153 |
| F4 | C31 | 1.331380 |
| F5 | C31 | 1.331972 |
| F6 | C31 | 1.331989 |
| O7 | C21 | 1.425485 |
| O7 | C19 | 1.338095 |
| O8 | C19 | 1.205557 |
| O9 | C22 | 1.360731 |
| O9 | C26 | 1.404134 |
| O10 | C22 | 1.201955 |
| O11 | C33 | 1.371417 |
| O11 | C28 | 1.358902 |
| N12 | C24 | 1.148068 |
| C13 | C17 | 1.509279 |
| C13 | C15 | 1.516427 |
| C13 | C16 | 1.512150 |
| C13 | C14 | 1.493128 |
| C14 | H39 | 1.084301 |
| C14 | C15 | 1.530546 |
| C14 | C18 | 1.474581 |
| C15 | H40 | 1.083348 |
| C15 | C19 | 1.473377 |
| C16 | H42 | 1.091427 |
| C16 | H43 | 1.090827 |
| C16 | H41 | 1.091559 |
| C17 | H46 | 1.091640 |
| C17 | H45 | 1.090985 |
| C17 | H44 | 1.085634 |
| C18 | H47 | 1.084094 |
| C18 | C20 | 1.338851 |
| C20 | C22 | 1.460431 |
| C20 | H48 | 1.081385 |
| C21 | C24 | 1.464116 |
| C21 | C23 | 1.507183 |
| C21 | H49 | 1.093770 |
| C23 | C27 | 1.387868 |
| C23 | C25 | 1.387090 |
| C25 | H50 | 1.084386 |
| C25 | C28 | 1.387340 |
| C26 | H51 | 1.096573 |
| C26 | C30 | 1.531288 |
| C26 | C31 | 1.530927 |
| C27 | C29 | 1.386601 |
| C27 | H52 | 1.082164 |
| C28 | C32 | 1.390821 |
| C29 | H53 | 1.081891 |
| C29 | C32 | 1.387060 |
| C32 | H54 | 1.081376 |
| C33 | C34 | 1.385110 |
| C33 | C35 | 1.388258 |
| C34 | C36 | 1.388117 |
| C34 | H55 | 1.081567 |
| C35 | C37 | 1.387289 |
| C35 | H56 | 1.083140 |
| C36 | H57 | 1.082411 |
| C36 | C38 | 1.387580 |
| C37 | H58 | 1.082301 |
| C37 | C38 | 1.389283 |
| C38 | H59 | 1.082112 |
Solvation input
| CPCM Dielectric | -0.03850474Eh |
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 | -2033.58541871 | Eh |
| Nuclear Repulsion | 4632.26864561 | Eh |
| Electronic Energy | -6665.85406432 | Eh |
| One Electron Energy | -12011.34556414 | Eh |
| Two Electron Energy | 5345.49149983 | Eh |
| Potential Energy | -4059.35161946 | Eh |
| Kinetic Energy | 2025.76620075 | Eh |
| Virial Ratio | 2.00385988 | |
| Dispersion correction | -0.038637998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.22588 | 43.98450 | 0.75862 |
| y | 9.96761 | -9.20582 | 0.76179 |
| z | 15.21218 | -14.80610 | 0.40609 |
| μ [Debye] | 2.92112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58541871 | Eh |
| Final Single Point Energy | -2033.62405671 | |
| CPCM Dielectric | -0.03850474 | Eh |
| Nuclear Repulsion | 4632.26864561 | Eh |
| Dispersion correction | -0.038637998 | Eh |
Report data
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