GENERAL INFO
| Title: | Acrinathrin_CONF225_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453066 |
| 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 | 1.332287 |
| F2 | C30 | 1.327707 |
| F3 | C30 | 1.333169 |
| F4 | C31 | 1.328304 |
| F5 | C31 | 1.331985 |
| F6 | C31 | 1.333534 |
| O7 | C21 | 1.422277 |
| O7 | C19 | 1.345891 |
| O8 | C19 | 1.200878 |
| O9 | C26 | 1.401952 |
| O9 | C22 | 1.360764 |
| O10 | C22 | 1.199404 |
| O11 | C33 | 1.368762 |
| O11 | C28 | 1.355961 |
| N12 | C24 | 1.148794 |
| C13 | C14 | 1.505604 |
| C13 | C16 | 1.510983 |
| C13 | C15 | 1.508746 |
| C13 | C17 | 1.509621 |
| C14 | C18 | 1.463641 |
| C14 | C15 | 1.529440 |
| C14 | H39 | 1.080247 |
| C15 | C19 | 1.476283 |
| C15 | H40 | 1.083339 |
| C16 | H42 | 1.091183 |
| C16 | H43 | 1.090159 |
| C16 | H41 | 1.090808 |
| C17 | H46 | 1.091108 |
| C17 | H45 | 1.085302 |
| C17 | H44 | 1.090777 |
| C18 | C20 | 1.340152 |
| C18 | H47 | 1.082054 |
| C20 | H48 | 1.081678 |
| C20 | C22 | 1.464340 |
| C21 | C23 | 1.506809 |
| C21 | C24 | 1.466283 |
| C21 | H49 | 1.093598 |
| C23 | C27 | 1.385616 |
| C23 | C25 | 1.390524 |
| C25 | H50 | 1.083283 |
| C25 | C28 | 1.387220 |
| C26 | C30 | 1.530807 |
| C26 | H51 | 1.096448 |
| C26 | C31 | 1.530232 |
| C27 | H52 | 1.082422 |
| C27 | C29 | 1.388495 |
| C28 | C32 | 1.392350 |
| C29 | C32 | 1.381498 |
| C29 | H53 | 1.081541 |
| C32 | H54 | 1.081971 |
| C33 | C34 | 1.386188 |
| C33 | C35 | 1.388942 |
| C34 | C36 | 1.386700 |
| C34 | H55 | 1.082002 |
| C35 | H56 | 1.082467 |
| C35 | C37 | 1.385817 |
| C36 | H57 | 1.081870 |
| C36 | C38 | 1.386473 |
| C37 | H58 | 1.081651 |
| C37 | C38 | 1.387588 |
| C38 | H59 | 1.081412 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56689717 | Eh |
| Nuclear Repulsion | 4027.43722686 | Eh |
| Electronic Energy | -6061.00412403 | Eh |
| One Electron Energy | -10801.27480710 | Eh |
| Two Electron Energy | 4740.27068307 | Eh |
| Potential Energy | -4059.39024548 | Eh |
| Kinetic Energy | 2025.82334831 | Eh |
| Virial Ratio | 2.00382242 | |
| Dispersion correction | -0.028337935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -77.15271 | 75.33579 | -1.81692 |
| y | -39.38034 | 39.38315 | 0.00281 |
| z | -19.99548 | 18.64551 | -1.34997 |
| μ [Debye] | 5.75346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56689717 | Eh |
| Final Single Point Energy | -2033.59523511 | |
| Nuclear Repulsion | 4027.43722686 | Eh |
| Dispersion correction | -0.028337935 | Eh |
Report data
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