GENERAL INFO
| Title: | Acrinathrin_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453187 |
| 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 | 1.331760 |
| F2 | C30 | 1.332180 |
| F3 | C30 | 1.333488 |
| F4 | C31 | 1.330883 |
| F5 | C31 | 1.331517 |
| F6 | C31 | 1.333183 |
| O7 | C19 | 1.348791 |
| O7 | C21 | 1.409479 |
| O8 | C19 | 1.203017 |
| O9 | C22 | 1.359592 |
| O9 | C26 | 1.402895 |
| O10 | C22 | 1.202699 |
| O11 | C28 | 1.370542 |
| O11 | C33 | 1.366249 |
| N12 | C24 | 1.148569 |
| C13 | C17 | 1.508148 |
| C13 | C15 | 1.509682 |
| C13 | C16 | 1.509417 |
| C13 | C14 | 1.506690 |
| C14 | H39 | 1.079948 |
| C14 | C18 | 1.461243 |
| C14 | C15 | 1.528836 |
| C15 | H40 | 1.083372 |
| C15 | C19 | 1.470358 |
| C16 | H41 | 1.091458 |
| C16 | H43 | 1.090475 |
| C16 | H42 | 1.091346 |
| C17 | H45 | 1.086031 |
| C17 | H44 | 1.091253 |
| C17 | H46 | 1.091266 |
| C18 | C20 | 1.341314 |
| C18 | H47 | 1.082356 |
| C20 | C22 | 1.459084 |
| C20 | H48 | 1.081341 |
| C21 | C24 | 1.470269 |
| C21 | H49 | 1.094187 |
| C21 | C23 | 1.518611 |
| C23 | C25 | 1.386429 |
| C23 | C27 | 1.391606 |
| C25 | C28 | 1.388669 |
| C25 | H50 | 1.082917 |
| C26 | H51 | 1.096402 |
| C26 | C31 | 1.528122 |
| C26 | C30 | 1.528392 |
| C27 | C29 | 1.384661 |
| C27 | H52 | 1.083272 |
| C28 | C32 | 1.383256 |
| C29 | C32 | 1.387682 |
| C29 | H53 | 1.081784 |
| C32 | H54 | 1.082446 |
| C33 | C34 | 1.390476 |
| C33 | C35 | 1.389826 |
| C34 | C36 | 1.385611 |
| C34 | H55 | 1.082984 |
| C35 | C37 | 1.389259 |
| C35 | H56 | 1.082369 |
| C36 | H57 | 1.081767 |
| C36 | C38 | 1.389441 |
| C37 | H58 | 1.082605 |
| C37 | C38 | 1.386849 |
| C38 | H59 | 1.081892 |
Solvation input
| CPCM Dielectric | -0.03889775Eh |
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 | -2033.58825199 | Eh |
| Nuclear Repulsion | 4419.68966944 | Eh |
| Electronic Energy | -6453.27792144 | Eh |
| One Electron Energy | -11586.08957307 | Eh |
| Two Electron Energy | 5132.81165164 | Eh |
| Potential Energy | -4059.35391195 | Eh |
| Kinetic Energy | 2025.76565996 | Eh |
| Virial Ratio | 2.00386155 | |
| Dispersion correction | -0.035220983 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.91068 | 59.33508 | -0.57560 |
| y | 0.04897 | 0.33909 | 0.38806 |
| z | 2.47675 | -3.70632 | -1.22956 |
| μ [Debye] | 3.58901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58825199 | Eh |
| Final Single Point Energy | -2033.62347298 | |
| CPCM Dielectric | -0.03889775 | Eh |
| Nuclear Repulsion | 4419.68966944 | Eh |
| Dispersion correction | -0.035220983 | Eh |
Report data
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