GENERAL INFO
| Title: | Acrinathrin_CONF54_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453240 |
| 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 | 1.334657 |
| F2 | C30 | 1.330306 |
| F3 | C30 | 1.332574 |
| F4 | C31 | 1.331780 |
| F5 | C31 | 1.330925 |
| F6 | C31 | 1.331990 |
| O7 | C19 | 1.351798 |
| O7 | C21 | 1.410551 |
| O8 | C19 | 1.204106 |
| O9 | C22 | 1.358802 |
| O9 | C26 | 1.405490 |
| O10 | C22 | 1.202806 |
| O11 | C33 | 1.376044 |
| O11 | C28 | 1.366985 |
| N12 | C24 | 1.149929 |
| C13 | C16 | 1.509266 |
| C13 | C15 | 1.523411 |
| C13 | C17 | 1.508227 |
| C13 | C14 | 1.488570 |
| C14 | H39 | 1.087602 |
| C14 | C18 | 1.479545 |
| C14 | C15 | 1.516166 |
| C15 | H40 | 1.082797 |
| C15 | C19 | 1.467229 |
| C16 | H42 | 1.091217 |
| C16 | H43 | 1.091846 |
| C16 | H41 | 1.090440 |
| C17 | H45 | 1.086593 |
| C17 | H44 | 1.091203 |
| C17 | H46 | 1.090525 |
| C18 | H47 | 1.085078 |
| C18 | C20 | 1.336030 |
| C20 | C22 | 1.461428 |
| C20 | H48 | 1.082011 |
| C21 | H49 | 1.094103 |
| C21 | C24 | 1.466394 |
| C21 | C23 | 1.515114 |
| C23 | C25 | 1.386064 |
| C23 | C27 | 1.389729 |
| C25 | C28 | 1.390221 |
| C25 | H50 | 1.081142 |
| C26 | H51 | 1.096552 |
| C26 | C31 | 1.528054 |
| C26 | C30 | 1.529302 |
| C27 | H52 | 1.083032 |
| C27 | C29 | 1.385941 |
| C28 | C32 | 1.386969 |
| C29 | H53 | 1.081640 |
| C29 | C32 | 1.386617 |
| C32 | H54 | 1.082218 |
| C33 | C35 | 1.385840 |
| C33 | C34 | 1.389426 |
| C34 | C36 | 1.387172 |
| C34 | H55 | 1.082699 |
| C35 | H56 | 1.082497 |
| C35 | C37 | 1.388674 |
| C36 | H57 | 1.082211 |
| C36 | C38 | 1.389588 |
| C37 | H58 | 1.081977 |
| C37 | C38 | 1.387692 |
| C38 | H59 | 1.081679 |
Solvation input
| CPCM Dielectric | -0.04356811Eh |
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 | -2033.57240803 | Eh |
| Nuclear Repulsion | 4493.49489767 | Eh |
| Electronic Energy | -6527.06730570 | Eh |
| One Electron Energy | -11734.56169966 | Eh |
| Two Electron Energy | 5207.49439396 | Eh |
| Potential Energy | -4059.30973415 | Eh |
| Kinetic Energy | 2025.73732612 | Eh |
| Virial Ratio | 2.00386777 | |
| Dispersion correction | -0.036426226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.01324 | 59.32211 | -1.69113 |
| y | -14.82305 | 15.06611 | 0.24306 |
| z | 47.96478 | -44.76939 | 3.19539 |
| μ [Debye] | 9.21011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57240803 | Eh |
| Final Single Point Energy | -2033.60883426 | |
| CPCM Dielectric | -0.04356811 | Eh |
| Nuclear Repulsion | 4493.49489767 | Eh |
| Dispersion correction | -0.036426226 | Eh |
Report data
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