GENERAL INFO
| Title: | Acrinathrin_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453239 |
| 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 | 1.332867 |
| F2 | C30 | 1.331063 |
| F3 | C30 | 1.331658 |
| F4 | C31 | 1.331176 |
| F5 | C31 | 1.331555 |
| F6 | C31 | 1.334098 |
| O7 | C19 | 1.350212 |
| O7 | C21 | 1.413196 |
| O8 | C19 | 1.204503 |
| O9 | C26 | 1.405311 |
| O9 | C22 | 1.359850 |
| O10 | C22 | 1.204244 |
| O11 | C33 | 1.376688 |
| O11 | C28 | 1.365627 |
| N12 | C24 | 1.150090 |
| C13 | C14 | 1.509500 |
| C13 | C15 | 1.502391 |
| C13 | C16 | 1.510084 |
| C13 | C17 | 1.508815 |
| C14 | H39 | 1.080103 |
| C14 | C18 | 1.461756 |
| C14 | C15 | 1.535528 |
| C15 | C19 | 1.470103 |
| C15 | H40 | 1.083289 |
| C16 | H42 | 1.090023 |
| C16 | H41 | 1.091308 |
| C16 | H43 | 1.090887 |
| C17 | H44 | 1.090524 |
| C17 | H45 | 1.085222 |
| C17 | H46 | 1.090436 |
| C18 | C20 | 1.340958 |
| C18 | H47 | 1.082741 |
| C20 | H48 | 1.081730 |
| C20 | C22 | 1.458888 |
| C21 | C24 | 1.468434 |
| C21 | H49 | 1.093757 |
| C21 | C23 | 1.518836 |
| C23 | C25 | 1.390292 |
| C23 | C27 | 1.388022 |
| C25 | C28 | 1.388788 |
| C25 | H50 | 1.082021 |
| C26 | H51 | 1.096305 |
| C26 | C31 | 1.530981 |
| C26 | C30 | 1.528699 |
| C27 | C29 | 1.387807 |
| C27 | H52 | 1.082557 |
| C28 | C32 | 1.388956 |
| C29 | C32 | 1.383892 |
| C29 | H53 | 1.081655 |
| C32 | H54 | 1.082283 |
| C33 | C35 | 1.386391 |
| C33 | C34 | 1.389110 |
| C34 | C36 | 1.386893 |
| C34 | H55 | 1.082940 |
| C35 | H56 | 1.082821 |
| C35 | C37 | 1.389090 |
| C36 | C38 | 1.389141 |
| C36 | H57 | 1.081980 |
| C37 | C38 | 1.387410 |
| C37 | H58 | 1.081471 |
| C38 | H59 | 1.081752 |
Solvation input
| CPCM Dielectric | -0.04815917Eh |
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 | -2033.57479127 | Eh |
| Nuclear Repulsion | 4446.58716019 | Eh |
| Electronic Energy | -6480.16195147 | Eh |
| One Electron Energy | -11639.27171245 | Eh |
| Two Electron Energy | 5159.10976098 | Eh |
| Potential Energy | -4059.29081751 | Eh |
| Kinetic Energy | 2025.71602623 | Eh |
| Virial Ratio | 2.00387950 | |
| Dispersion correction | -0.035712902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.85069 | 58.03677 | 0.18609 |
| y | 1.33549 | -1.66751 | -0.33202 |
| z | -16.52207 | 14.24928 | -2.27279 |
| μ [Debye] | 5.85742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57479127 | Eh |
| Final Single Point Energy | -2033.61050418 | |
| CPCM Dielectric | -0.04815917 | Eh |
| Nuclear Repulsion | 4446.58716019 | Eh |
| Dispersion correction | -0.035712902 | Eh |
Report data
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