GENERAL INFO
| Title: | Acrinathrin_CONF359_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453178 |
| 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 | 1.333376 |
| F2 | C30 | 1.331643 |
| F3 | C30 | 1.331618 |
| F4 | C31 | 1.331208 |
| F5 | C31 | 1.331643 |
| F6 | C31 | 1.332053 |
| O7 | C19 | 1.343686 |
| O7 | C21 | 1.418514 |
| O8 | C19 | 1.204486 |
| O9 | C22 | 1.360090 |
| O9 | C26 | 1.403516 |
| O10 | C22 | 1.202630 |
| O11 | C33 | 1.369215 |
| O11 | C28 | 1.362219 |
| N12 | C24 | 1.148767 |
| C13 | C16 | 1.510526 |
| C13 | C15 | 1.506047 |
| C13 | C14 | 1.507653 |
| C13 | C17 | 1.507838 |
| C14 | C15 | 1.534230 |
| C14 | H39 | 1.079930 |
| C14 | C18 | 1.461180 |
| C15 | H40 | 1.083529 |
| C15 | C19 | 1.473102 |
| C16 | H42 | 1.091355 |
| C16 | H41 | 1.090548 |
| C16 | H43 | 1.091755 |
| C17 | H46 | 1.086377 |
| C17 | H45 | 1.091967 |
| C17 | H44 | 1.091623 |
| C18 | H47 | 1.082572 |
| C18 | C20 | 1.341655 |
| C20 | H48 | 1.082345 |
| C20 | C22 | 1.459884 |
| C21 | C23 | 1.508425 |
| C21 | H49 | 1.094226 |
| C21 | C24 | 1.469934 |
| C23 | C27 | 1.386902 |
| C23 | C25 | 1.389555 |
| C25 | C28 | 1.385822 |
| C25 | H50 | 1.084172 |
| C26 | C31 | 1.526984 |
| C26 | H51 | 1.095948 |
| C26 | C30 | 1.527816 |
| C27 | H52 | 1.082616 |
| C27 | C29 | 1.388444 |
| C28 | C32 | 1.391669 |
| C29 | H53 | 1.082023 |
| C29 | C32 | 1.385081 |
| C32 | H54 | 1.082650 |
| C33 | C34 | 1.387620 |
| C33 | C35 | 1.389471 |
| C34 | C36 | 1.387463 |
| C34 | H55 | 1.083123 |
| C35 | C37 | 1.387464 |
| C35 | H56 | 1.083187 |
| C36 | H57 | 1.082573 |
| C36 | C38 | 1.388021 |
| C37 | H58 | 1.082408 |
| C37 | C38 | 1.388855 |
| C38 | H59 | 1.082055 |
Solvation input
| CPCM Dielectric | -0.03903286Eh |
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 | -2033.59152691 | Eh |
| Nuclear Repulsion | 4008.04878448 | Eh |
| Electronic Energy | -6041.64031139 | Eh |
| One Electron Energy | -10763.07288427 | Eh |
| Two Electron Energy | 4721.43257288 | Eh |
| Potential Energy | -4059.34311265 | Eh |
| Kinetic Energy | 2025.75158574 | Eh |
| Virial Ratio | 2.00387014 | |
| Dispersion correction | -0.028007001 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -76.25157 | 73.40666 | -2.84491 |
| y | -38.33169 | 37.58092 | -0.75077 |
| z | -17.88115 | 15.77905 | -2.10210 |
| μ [Debye] | 9.19133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59152691 | Eh |
| Final Single Point Energy | -2033.61953391 | |
| CPCM Dielectric | -0.03903286 | Eh |
| Nuclear Repulsion | 4008.04878448 | Eh |
| Dispersion correction | -0.028007001 | Eh |
Report data
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