GENERAL INFO
| Title: | Acrinathrin_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453073 |
| 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 | 1.329514 |
| F2 | C30 | 1.334113 |
| F3 | C30 | 1.330515 |
| F4 | C31 | 1.332574 |
| F5 | C31 | 1.333788 |
| F6 | C31 | 1.326801 |
| O7 | C19 | 1.351637 |
| O7 | C21 | 1.414191 |
| O8 | C19 | 1.197705 |
| O9 | C22 | 1.358998 |
| O9 | C26 | 1.398793 |
| O10 | C22 | 1.199814 |
| O11 | C33 | 1.364704 |
| O11 | C28 | 1.360563 |
| N12 | C24 | 1.148285 |
| C13 | C14 | 1.507810 |
| C13 | C17 | 1.509809 |
| C13 | C15 | 1.500269 |
| C13 | C16 | 1.512059 |
| C14 | H39 | 1.080484 |
| C14 | C18 | 1.463283 |
| C14 | C15 | 1.537609 |
| C15 | H40 | 1.083923 |
| C15 | C19 | 1.476897 |
| C16 | H42 | 1.090605 |
| C16 | H41 | 1.090435 |
| C16 | H43 | 1.091110 |
| C17 | H46 | 1.090791 |
| C17 | H44 | 1.084343 |
| C17 | H45 | 1.090619 |
| C18 | C20 | 1.339079 |
| C18 | H47 | 1.083253 |
| C20 | H48 | 1.080846 |
| C20 | C22 | 1.463689 |
| C21 | C23 | 1.516744 |
| C21 | C24 | 1.467712 |
| C21 | H49 | 1.094359 |
| C23 | C27 | 1.386101 |
| C23 | C25 | 1.389449 |
| C25 | H50 | 1.082774 |
| C25 | C28 | 1.385009 |
| C26 | H51 | 1.096204 |
| C26 | C30 | 1.534336 |
| C26 | C31 | 1.529604 |
| C27 | C29 | 1.387697 |
| C27 | H52 | 1.081883 |
| C28 | C32 | 1.389639 |
| C29 | C32 | 1.383122 |
| C29 | H53 | 1.081574 |
| C32 | H54 | 1.082231 |
| C33 | C34 | 1.388397 |
| C33 | C35 | 1.389786 |
| C34 | C36 | 1.384667 |
| C34 | H55 | 1.081985 |
| C35 | C37 | 1.387838 |
| C35 | H56 | 1.082301 |
| C36 | C38 | 1.387281 |
| C36 | H57 | 1.081415 |
| C37 | C38 | 1.385802 |
| C37 | H58 | 1.082301 |
| C38 | H59 | 1.081134 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56105550 | Eh |
| Nuclear Repulsion | 4510.40243099 | Eh |
| Electronic Energy | -6543.96348649 | Eh |
| One Electron Energy | -11767.34276448 | Eh |
| Two Electron Energy | 5223.37927799 | Eh |
| Potential Energy | -4059.41168626 | Eh |
| Kinetic Energy | 2025.85063076 | Eh |
| Virial Ratio | 2.00380602 | |
| Dispersion correction | -0.036216572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.29271 | 52.63427 | 0.34156 |
| y | 5.11939 | -5.00720 | 0.11219 |
| z | 10.24281 | -10.47292 | -0.23011 |
| μ [Debye] | 1.08496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5610555 | Eh |
| Final Single Point Energy | -2033.59727207 | |
| Nuclear Repulsion | 4510.40243099 | Eh |
| Dispersion correction | -0.036216572 | Eh |
Report data
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