GENERAL INFO
| Title: | Acrinathrin_CONF108_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453229 |
| 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 | 1.331356 |
| F2 | C30 | 1.333511 |
| F3 | C30 | 1.331104 |
| F4 | C31 | 1.330669 |
| F5 | C31 | 1.332493 |
| F6 | C31 | 1.331064 |
| O7 | C19 | 1.337355 |
| O7 | C21 | 1.423256 |
| O8 | C19 | 1.207445 |
| O9 | C22 | 1.359517 |
| O9 | C26 | 1.405785 |
| O10 | C22 | 1.203498 |
| O11 | C28 | 1.362593 |
| O11 | C33 | 1.375246 |
| N12 | C24 | 1.150161 |
| C13 | C15 | 1.521608 |
| C13 | C16 | 1.511436 |
| C13 | C14 | 1.488873 |
| C13 | C17 | 1.509133 |
| C14 | H39 | 1.085701 |
| C14 | C18 | 1.477768 |
| C14 | C15 | 1.525790 |
| C15 | H40 | 1.083119 |
| C15 | C19 | 1.471279 |
| C16 | H41 | 1.091188 |
| C16 | H42 | 1.091132 |
| C16 | H43 | 1.090473 |
| C17 | H46 | 1.086143 |
| C17 | H44 | 1.090837 |
| C17 | H45 | 1.091185 |
| C18 | H47 | 1.084660 |
| C18 | C20 | 1.337710 |
| C20 | H48 | 1.081734 |
| C20 | C22 | 1.459121 |
| C21 | H49 | 1.093163 |
| C21 | C23 | 1.507813 |
| C21 | C24 | 1.464277 |
| C23 | C27 | 1.389377 |
| C23 | C25 | 1.388670 |
| C25 | H50 | 1.082699 |
| C25 | C28 | 1.390046 |
| C26 | C30 | 1.530641 |
| C26 | H51 | 1.095875 |
| C26 | C31 | 1.528079 |
| C27 | C29 | 1.385926 |
| C27 | H52 | 1.083047 |
| C28 | C32 | 1.389283 |
| C29 | H53 | 1.081649 |
| C29 | C32 | 1.385641 |
| C32 | H54 | 1.082527 |
| C33 | C34 | 1.388373 |
| C33 | C35 | 1.385685 |
| C34 | C36 | 1.386812 |
| C34 | H55 | 1.082979 |
| C35 | C37 | 1.388359 |
| C35 | H56 | 1.082520 |
| C36 | C38 | 1.389283 |
| C36 | H57 | 1.081966 |
| C37 | H58 | 1.081986 |
| C37 | C38 | 1.387557 |
| C38 | H59 | 1.081701 |
Solvation input
| CPCM Dielectric | -0.04820064Eh |
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 | -2033.57171625 | Eh |
| Nuclear Repulsion | 4617.60027442 | Eh |
| Electronic Energy | -6651.17199067 | Eh |
| One Electron Energy | -11982.39574130 | Eh |
| Two Electron Energy | 5331.22375063 | Eh |
| Potential Energy | -4059.32357907 | Eh |
| Kinetic Energy | 2025.75186282 | Eh |
| Virial Ratio | 2.00386022 | |
| Dispersion correction | -0.037708700 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.45600 | 51.37992 | -0.07609 |
| y | 7.13914 | -5.68114 | 1.45800 |
| z | -10.94931 | 11.35253 | 0.40322 |
| μ [Debye] | 3.84991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57171625 | Eh |
| Final Single Point Energy | -2033.60942495 | |
| CPCM Dielectric | -0.04820064 | Eh |
| Nuclear Repulsion | 4617.60027442 | Eh |
| Dispersion correction | -0.037708700 | Eh |
Report data
This HTML file
