GENERAL INFO
| Title: | Acrinathrin_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453110 |
| 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 | 1.331532 |
| F2 | C30 | 1.332831 |
| F3 | C30 | 1.331970 |
| F4 | C31 | 1.331610 |
| F5 | C31 | 1.331880 |
| F6 | C31 | 1.332951 |
| O7 | C21 | 1.422835 |
| O7 | C19 | 1.344418 |
| O8 | C19 | 1.204452 |
| O9 | C26 | 1.403476 |
| O9 | C22 | 1.359250 |
| O10 | C22 | 1.202499 |
| O11 | C28 | 1.360391 |
| O11 | C33 | 1.373444 |
| N12 | C24 | 1.148427 |
| C13 | C15 | 1.513607 |
| C13 | C16 | 1.508654 |
| C13 | C14 | 1.505515 |
| C13 | C17 | 1.508510 |
| C14 | C15 | 1.525206 |
| C14 | C18 | 1.465833 |
| C14 | H39 | 1.081713 |
| C15 | H40 | 1.083342 |
| C15 | C19 | 1.471840 |
| C16 | H41 | 1.091411 |
| C16 | H42 | 1.091951 |
| C16 | H43 | 1.090282 |
| C17 | H46 | 1.091311 |
| C17 | H44 | 1.086250 |
| C17 | H45 | 1.091758 |
| C18 | H47 | 1.082516 |
| C18 | C20 | 1.340580 |
| C20 | H48 | 1.082233 |
| C20 | C22 | 1.459809 |
| C21 | H49 | 1.094943 |
| C21 | C23 | 1.511091 |
| C21 | C24 | 1.464376 |
| C23 | C27 | 1.385129 |
| C23 | C25 | 1.391254 |
| C25 | H50 | 1.083600 |
| C25 | C28 | 1.387063 |
| C26 | C30 | 1.528741 |
| C26 | H51 | 1.096513 |
| C26 | C31 | 1.527927 |
| C27 | H52 | 1.082340 |
| C27 | C29 | 1.389004 |
| C28 | C32 | 1.391747 |
| C29 | C32 | 1.383213 |
| C29 | H53 | 1.082005 |
| C32 | H54 | 1.082829 |
| C33 | C34 | 1.388939 |
| C33 | C35 | 1.385518 |
| C34 | C36 | 1.386839 |
| C34 | H55 | 1.083404 |
| C35 | C37 | 1.388881 |
| C35 | H56 | 1.082776 |
| C36 | C38 | 1.389287 |
| C36 | H57 | 1.082460 |
| C37 | C38 | 1.387370 |
| C37 | H58 | 1.082302 |
| C38 | H59 | 1.082140 |
Solvation input
| CPCM Dielectric | -0.03804541Eh |
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 | -2033.58996814 | Eh |
| Nuclear Repulsion | 4134.35767216 | Eh |
| Electronic Energy | -6167.94764030 | Eh |
| One Electron Energy | -11014.62045046 | Eh |
| Two Electron Energy | 4846.67281016 | Eh |
| Potential Energy | -4059.34452755 | Eh |
| Kinetic Energy | 2025.75455941 | Eh |
| Virial Ratio | 2.00386790 | |
| Dispersion correction | -0.031543188 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.44366 | 58.99700 | 0.55335 |
| y | -57.18690 | 55.67772 | -1.50918 |
| z | 25.19175 | -25.06979 | 0.12196 |
| μ [Debye] | 4.09750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58996814 | Eh |
| Final Single Point Energy | -2033.62151133 | |
| CPCM Dielectric | -0.03804541 | Eh |
| Nuclear Repulsion | 4134.35767216 | Eh |
| Dispersion correction | -0.031543188 | Eh |
Report data
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