GENERAL INFO
| Title: | Acrinathrin_CONF352_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453174 |
| 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 | 1.333443 |
| F2 | C30 | 1.331485 |
| F3 | C30 | 1.331160 |
| F4 | C31 | 1.330789 |
| F5 | C31 | 1.330950 |
| F6 | C31 | 1.333854 |
| O7 | C19 | 1.343624 |
| O7 | C21 | 1.416980 |
| O8 | C19 | 1.204389 |
| O9 | C26 | 1.403752 |
| O9 | C22 | 1.360580 |
| O10 | C22 | 1.202556 |
| O11 | C33 | 1.370562 |
| O11 | C28 | 1.362279 |
| N12 | C24 | 1.148830 |
| C13 | C15 | 1.509079 |
| C13 | C16 | 1.509878 |
| C13 | C14 | 1.507687 |
| C13 | C17 | 1.508350 |
| C14 | C18 | 1.462026 |
| C14 | H39 | 1.080101 |
| C14 | C15 | 1.531516 |
| C15 | C19 | 1.472171 |
| C15 | H40 | 1.083522 |
| C16 | H43 | 1.091370 |
| C16 | H42 | 1.090280 |
| C16 | H41 | 1.091607 |
| C17 | H45 | 1.085831 |
| C17 | H46 | 1.091377 |
| C17 | H44 | 1.091090 |
| C18 | C20 | 1.342128 |
| C18 | H47 | 1.082216 |
| C20 | H48 | 1.082159 |
| C20 | C22 | 1.459636 |
| C21 | C23 | 1.508600 |
| C21 | C24 | 1.469692 |
| C21 | H49 | 1.094566 |
| C23 | C27 | 1.387146 |
| C23 | C25 | 1.388782 |
| C25 | C28 | 1.386687 |
| C25 | H50 | 1.083388 |
| C26 | H51 | 1.096420 |
| C26 | C31 | 1.529510 |
| C26 | C30 | 1.529460 |
| C27 | H52 | 1.082600 |
| C27 | C29 | 1.387656 |
| C28 | C32 | 1.391394 |
| C29 | H53 | 1.081920 |
| C29 | C32 | 1.384976 |
| C32 | H54 | 1.082352 |
| C33 | C35 | 1.386673 |
| C33 | C34 | 1.389642 |
| C34 | H55 | 1.083102 |
| C34 | C36 | 1.387033 |
| C35 | C37 | 1.387987 |
| C35 | H56 | 1.082951 |
| C36 | H57 | 1.082465 |
| C36 | C38 | 1.388829 |
| C37 | C38 | 1.387772 |
| C37 | H58 | 1.082368 |
| C38 | H59 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03927659Eh |
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 | -2033.59155196 | Eh |
| Nuclear Repulsion | 3984.22575276 | Eh |
| Electronic Energy | -6017.81730472 | Eh |
| One Electron Energy | -10715.17193882 | Eh |
| Two Electron Energy | 4697.35463410 | Eh |
| Potential Energy | -4059.34400267 | Eh |
| Kinetic Energy | 2025.75245071 | Eh |
| Virial Ratio | 2.00386972 | |
| Dispersion correction | -0.028003745 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -76.95617 | 74.33169 | -2.62448 |
| y | -47.88189 | 46.62614 | -1.25575 |
| z | -24.56115 | 21.76798 | -2.79317 |
| μ [Debye] | 10.25154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59155196 | Eh |
| Final Single Point Energy | -2033.6195557 | |
| CPCM Dielectric | -0.03927659 | Eh |
| Nuclear Repulsion | 3984.22575276 | Eh |
| Dispersion correction | -0.028003745 | Eh |
Report data
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