GENERAL INFO
| Title: | Acrinathrin_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453202 |
| 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 | 1.332644 |
| F2 | C30 | 1.332203 |
| F3 | C30 | 1.332132 |
| F4 | C31 | 1.332960 |
| F5 | C31 | 1.331788 |
| F6 | C31 | 1.331472 |
| O7 | C21 | 1.415048 |
| O7 | C19 | 1.346875 |
| O8 | C19 | 1.203031 |
| O9 | C26 | 1.403435 |
| O9 | C22 | 1.359237 |
| O10 | C22 | 1.202319 |
| O11 | C33 | 1.373535 |
| O11 | C28 | 1.359252 |
| N12 | C24 | 1.148132 |
| C13 | C15 | 1.512022 |
| C13 | C16 | 1.509111 |
| C13 | C17 | 1.508791 |
| C13 | C14 | 1.507890 |
| C14 | C15 | 1.526343 |
| C14 | C18 | 1.462705 |
| C14 | H39 | 1.080412 |
| C15 | H40 | 1.083476 |
| C15 | C19 | 1.471632 |
| C16 | H43 | 1.090314 |
| C16 | H41 | 1.091588 |
| C16 | H42 | 1.091829 |
| C17 | H46 | 1.091955 |
| C17 | H45 | 1.086267 |
| C17 | H44 | 1.091099 |
| C18 | C20 | 1.341773 |
| C18 | H47 | 1.082234 |
| C20 | C22 | 1.460715 |
| C20 | H48 | 1.082290 |
| C21 | C24 | 1.465513 |
| C21 | H49 | 1.095748 |
| C21 | C23 | 1.515903 |
| C23 | C27 | 1.386009 |
| C23 | C25 | 1.389624 |
| C25 | H50 | 1.081931 |
| C25 | C28 | 1.389243 |
| C26 | H51 | 1.096493 |
| C26 | C30 | 1.528167 |
| C26 | C31 | 1.528236 |
| C27 | H52 | 1.082901 |
| C27 | C29 | 1.387914 |
| C28 | C32 | 1.391410 |
| C29 | C32 | 1.383068 |
| C29 | H53 | 1.081863 |
| C32 | H54 | 1.082735 |
| C33 | C35 | 1.388269 |
| C33 | C34 | 1.385979 |
| C34 | C36 | 1.388560 |
| C34 | H55 | 1.082813 |
| C35 | C37 | 1.387362 |
| C35 | H56 | 1.083137 |
| C36 | C38 | 1.387887 |
| C36 | H57 | 1.082331 |
| C37 | H58 | 1.082311 |
| C37 | C38 | 1.389287 |
| C38 | H59 | 1.082147 |
Solvation input
| CPCM Dielectric | -0.03727366Eh |
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 | -2033.58993792 | Eh |
| Nuclear Repulsion | 4161.64162452 | Eh |
| Electronic Energy | -6195.23156244 | Eh |
| One Electron Energy | -11069.14046420 | Eh |
| Two Electron Energy | 4873.90890176 | Eh |
| Potential Energy | -4059.34046971 | Eh |
| Kinetic Energy | 2025.75053179 | Eh |
| Virial Ratio | 2.00386988 | |
| Dispersion correction | -0.032550772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.84469 | 61.18473 | 0.34003 |
| y | -52.59541 | 51.11316 | -1.48225 |
| z | 31.48036 | -30.73582 | 0.74454 |
| μ [Debye] | 4.30385 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58993792 | Eh |
| Final Single Point Energy | -2033.62248869 | |
| CPCM Dielectric | -0.03727366 | Eh |
| Nuclear Repulsion | 4161.64162452 | Eh |
| Dispersion correction | -0.032550772 | Eh |
Report data
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