GENERAL INFO
| Title: | Acrinathrin_CONF326_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453170 |
| 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 | 1.334620 |
| F2 | C30 | 1.331446 |
| F3 | C30 | 1.332106 |
| F4 | C31 | 1.331345 |
| F5 | C31 | 1.331168 |
| F6 | C31 | 1.333210 |
| O7 | C21 | 1.419132 |
| O7 | C19 | 1.346684 |
| O8 | C19 | 1.203883 |
| O9 | C26 | 1.403911 |
| O9 | C22 | 1.357634 |
| O10 | C22 | 1.201817 |
| O11 | C33 | 1.369945 |
| O11 | C28 | 1.362664 |
| N12 | C24 | 1.148309 |
| C13 | C16 | 1.509560 |
| C13 | C17 | 1.508068 |
| C13 | C15 | 1.524157 |
| C13 | C14 | 1.487904 |
| C14 | C18 | 1.478666 |
| C14 | H39 | 1.087484 |
| C14 | C15 | 1.516897 |
| C15 | H40 | 1.083273 |
| C15 | C19 | 1.468657 |
| C16 | H42 | 1.092036 |
| C16 | H43 | 1.091895 |
| C16 | H41 | 1.090969 |
| C17 | H45 | 1.087432 |
| C17 | H44 | 1.091423 |
| C17 | H46 | 1.091662 |
| C18 | C20 | 1.336113 |
| C18 | H47 | 1.085399 |
| C20 | C22 | 1.460710 |
| C20 | H48 | 1.082009 |
| C21 | H49 | 1.095561 |
| C21 | C24 | 1.464683 |
| C21 | C23 | 1.512872 |
| C23 | C27 | 1.389699 |
| C23 | C25 | 1.386023 |
| C25 | H50 | 1.083850 |
| C25 | C28 | 1.388674 |
| C26 | H51 | 1.096684 |
| C26 | C31 | 1.529085 |
| C26 | C30 | 1.529584 |
| C27 | H52 | 1.082559 |
| C27 | C29 | 1.385946 |
| C28 | C32 | 1.389188 |
| C29 | C32 | 1.387374 |
| C29 | H53 | 1.082035 |
| C32 | H54 | 1.082455 |
| C33 | C34 | 1.387503 |
| C33 | C35 | 1.390172 |
| C34 | H55 | 1.083238 |
| C34 | C36 | 1.387990 |
| C35 | C37 | 1.387350 |
| C35 | H56 | 1.083105 |
| C36 | H57 | 1.082591 |
| C36 | C38 | 1.388067 |
| C37 | H58 | 1.082557 |
| C37 | C38 | 1.388813 |
| C38 | H59 | 1.082213 |
Solvation input
| CPCM Dielectric | -0.03945609Eh |
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 | -2033.58836011 | Eh |
| Nuclear Repulsion | 4267.10060234 | Eh |
| Electronic Energy | -6300.68896245 | Eh |
| One Electron Energy | -11281.72184076 | Eh |
| Two Electron Energy | 4981.03287831 | Eh |
| Potential Energy | -4059.33586244 | Eh |
| Kinetic Energy | 2025.74750233 | Eh |
| Virial Ratio | 2.00387060 | |
| Dispersion correction | -0.031443318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -66.94867 | 65.01575 | -1.93292 |
| y | -25.62303 | 26.37479 | 0.75175 |
| z | 35.43158 | -33.04998 | 2.38161 |
| μ [Debye] | 8.02716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58836011 | Eh |
| Final Single Point Energy | -2033.61980343 | |
| CPCM Dielectric | -0.03945609 | Eh |
| Nuclear Repulsion | 4267.10060234 | Eh |
| Dispersion correction | -0.031443318 | Eh |
Report data
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