GENERAL INFO
| Title: | Acrinathrin_CONF118_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453232 |
| 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 | 1.330831 |
| F2 | C30 | 1.331966 |
| F3 | C30 | 1.332899 |
| F4 | C31 | 1.331777 |
| F5 | C31 | 1.331318 |
| F6 | C31 | 1.333010 |
| O7 | C21 | 1.425535 |
| O7 | C19 | 1.335649 |
| O8 | C19 | 1.208250 |
| O9 | C26 | 1.404227 |
| O9 | C22 | 1.351019 |
| O10 | C22 | 1.205420 |
| O11 | C33 | 1.374857 |
| O11 | C28 | 1.367388 |
| N12 | C24 | 1.149725 |
| C13 | C15 | 1.521304 |
| C13 | C16 | 1.510345 |
| C13 | C17 | 1.508278 |
| C13 | C14 | 1.491040 |
| C14 | C15 | 1.522190 |
| C14 | C18 | 1.478220 |
| C14 | H39 | 1.085940 |
| C15 | C19 | 1.470369 |
| C15 | H40 | 1.082680 |
| C16 | H42 | 1.091281 |
| C16 | H43 | 1.091002 |
| C16 | H41 | 1.090366 |
| C17 | H45 | 1.091235 |
| C17 | H44 | 1.090825 |
| C17 | H46 | 1.086719 |
| C18 | C20 | 1.337235 |
| C18 | H47 | 1.084893 |
| C20 | H48 | 1.082087 |
| C20 | C22 | 1.459824 |
| C21 | C24 | 1.463308 |
| C21 | H49 | 1.094543 |
| C21 | C23 | 1.509897 |
| C23 | C27 | 1.390134 |
| C23 | C25 | 1.386480 |
| C25 | H50 | 1.082831 |
| C25 | C28 | 1.388881 |
| C26 | H51 | 1.095841 |
| C26 | C30 | 1.527954 |
| C26 | C31 | 1.527386 |
| C27 | C29 | 1.385456 |
| C27 | H52 | 1.083038 |
| C28 | C32 | 1.387501 |
| C29 | H53 | 1.081642 |
| C29 | C32 | 1.386894 |
| C32 | H54 | 1.082452 |
| C33 | C35 | 1.387114 |
| C33 | C34 | 1.390001 |
| C34 | H55 | 1.082042 |
| C34 | C36 | 1.387516 |
| C35 | C37 | 1.387926 |
| C35 | H56 | 1.082691 |
| C36 | H57 | 1.082151 |
| C36 | C38 | 1.388715 |
| C37 | C38 | 1.388096 |
| C37 | H58 | 1.082104 |
| C38 | H59 | 1.081736 |
Solvation input
| CPCM Dielectric | -0.04747618Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.57112856 | Eh |
| Nuclear Repulsion | 4706.80883803 | Eh |
| Electronic Energy | -6740.37996659 | Eh |
| One Electron Energy | -12160.01125825 | Eh |
| Two Electron Energy | 5419.63129166 | Eh |
| Potential Energy | -4059.32247502 | Eh |
| Kinetic Energy | 2025.75134646 | Eh |
| Virial Ratio | 2.00386019 | |
| Dispersion correction | -0.039851357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.13074 | 37.18646 | 0.05573 |
| y | -6.25441 | 7.48628 | 1.23187 |
| z | -15.06351 | 13.52501 | -1.53850 |
| μ [Debye] | 5.01165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57112856 | Eh |
| Final Single Point Energy | -2033.61097991 | |
| CPCM Dielectric | -0.04747618 | Eh |
| Nuclear Repulsion | 4706.80883803 | Eh |
| Dispersion correction | -0.039851357 | Eh |
Report data
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