GENERAL INFO
| Title: | Acrinathrin_CONF115_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453231 |
| 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 | 1.333699 |
| F2 | C30 | 1.330626 |
| F3 | C30 | 1.331426 |
| F4 | C31 | 1.331968 |
| F5 | C31 | 1.331252 |
| F6 | C31 | 1.332244 |
| O7 | C19 | 1.344603 |
| O7 | C21 | 1.424513 |
| O8 | C19 | 1.205898 |
| O9 | C22 | 1.359467 |
| O9 | C26 | 1.405118 |
| O10 | C22 | 1.203561 |
| O11 | C33 | 1.374606 |
| O11 | C28 | 1.367103 |
| N12 | C24 | 1.150336 |
| C13 | C17 | 1.507234 |
| C13 | C16 | 1.508842 |
| C13 | C14 | 1.489956 |
| C13 | C15 | 1.523514 |
| C14 | H39 | 1.085401 |
| C14 | C15 | 1.520671 |
| C14 | C18 | 1.476090 |
| C15 | C19 | 1.468228 |
| C15 | H40 | 1.083275 |
| C16 | H41 | 1.090935 |
| C16 | H42 | 1.090275 |
| C16 | H43 | 1.091359 |
| C17 | H46 | 1.087185 |
| C17 | H45 | 1.091129 |
| C17 | H44 | 1.090884 |
| C18 | C20 | 1.337920 |
| C18 | H47 | 1.084354 |
| C20 | C22 | 1.458372 |
| C20 | H48 | 1.081619 |
| C21 | C24 | 1.466378 |
| C21 | H49 | 1.092707 |
| C21 | C23 | 1.510632 |
| C23 | C27 | 1.390317 |
| C23 | C25 | 1.388696 |
| C25 | H50 | 1.082017 |
| C25 | C28 | 1.387830 |
| C26 | C30 | 1.529243 |
| C26 | C31 | 1.527438 |
| C26 | H51 | 1.096269 |
| C27 | C29 | 1.386211 |
| C27 | H52 | 1.082657 |
| C28 | C32 | 1.387790 |
| C29 | C32 | 1.385063 |
| C29 | H53 | 1.081595 |
| C32 | H54 | 1.082402 |
| C33 | C35 | 1.390480 |
| C33 | C34 | 1.387202 |
| C34 | H55 | 1.082617 |
| C34 | C36 | 1.387755 |
| C35 | H56 | 1.082068 |
| C35 | C37 | 1.387416 |
| C36 | C38 | 1.387732 |
| C36 | H57 | 1.082019 |
| C37 | H58 | 1.082090 |
| C37 | C38 | 1.388546 |
| C38 | H59 | 1.081696 |
Solvation input
| CPCM Dielectric | -0.04968221Eh |
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 | -2033.57400290 | Eh |
| Nuclear Repulsion | 4631.16362788 | Eh |
| Electronic Energy | -6664.73763078 | Eh |
| One Electron Energy | -12010.73807778 | Eh |
| Two Electron Energy | 5346.00044700 | Eh |
| Potential Energy | -4059.31805888 | Eh |
| Kinetic Energy | 2025.74405598 | Eh |
| Virial Ratio | 2.00386522 | |
| Dispersion correction | -0.037297433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.20697 | 50.89987 | -0.30710 |
| y | 12.48603 | -10.06818 | 2.41785 |
| z | 21.18490 | -22.00792 | -0.82302 |
| μ [Debye] | 6.53873 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5740029 | Eh |
| Final Single Point Energy | -2033.61130034 | |
| CPCM Dielectric | -0.04968221 | Eh |
| Nuclear Repulsion | 4631.16362788 | Eh |
| Dispersion correction | -0.037297433 | Eh |
Report data
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