GENERAL INFO
| Title: | Acrinathrin_CONF354_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453070 |
| 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 | 1.333225 |
| F2 | C30 | 1.332318 |
| F3 | C30 | 1.327769 |
| F4 | C31 | 1.327955 |
| F5 | C31 | 1.332400 |
| F6 | C31 | 1.333310 |
| O7 | C21 | 1.419016 |
| O7 | C19 | 1.346021 |
| O8 | C19 | 1.200940 |
| O9 | C26 | 1.401751 |
| O9 | C22 | 1.360897 |
| O10 | C22 | 1.199676 |
| O11 | C28 | 1.357383 |
| O11 | C33 | 1.367018 |
| N12 | C24 | 1.148515 |
| C13 | C16 | 1.510643 |
| C13 | C15 | 1.510238 |
| C13 | C14 | 1.506068 |
| C13 | C17 | 1.509216 |
| C14 | C18 | 1.464936 |
| C14 | C15 | 1.528068 |
| C14 | H39 | 1.080449 |
| C15 | C19 | 1.476176 |
| C15 | H40 | 1.083498 |
| C16 | H42 | 1.090732 |
| C16 | H41 | 1.090092 |
| C16 | H43 | 1.091239 |
| C17 | H46 | 1.090776 |
| C17 | H45 | 1.091197 |
| C17 | H44 | 1.085402 |
| C18 | H47 | 1.082214 |
| C18 | C20 | 1.339970 |
| C20 | H48 | 1.081638 |
| C20 | C22 | 1.463730 |
| C21 | C24 | 1.468640 |
| C21 | H49 | 1.094571 |
| C21 | C23 | 1.507347 |
| C23 | C27 | 1.386299 |
| C23 | C25 | 1.387756 |
| C25 | H50 | 1.082615 |
| C25 | C28 | 1.386361 |
| C26 | C30 | 1.530756 |
| C26 | H51 | 1.096429 |
| C26 | C31 | 1.530318 |
| C27 | H52 | 1.082484 |
| C27 | C29 | 1.387184 |
| C28 | C32 | 1.392218 |
| C29 | H53 | 1.081501 |
| C29 | C32 | 1.383739 |
| C32 | H54 | 1.081886 |
| C33 | C35 | 1.386027 |
| C33 | C34 | 1.389246 |
| C34 | H55 | 1.082507 |
| C34 | C36 | 1.385938 |
| C35 | H56 | 1.081824 |
| C35 | C37 | 1.386620 |
| C36 | H57 | 1.081767 |
| C36 | C38 | 1.387546 |
| C37 | C38 | 1.386498 |
| C37 | H58 | 1.081774 |
| C38 | H59 | 1.081395 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56616680 | Eh |
| Nuclear Repulsion | 3975.37511070 | Eh |
| Electronic Energy | -6008.94127749 | Eh |
| One Electron Energy | -10697.18923057 | Eh |
| Two Electron Energy | 4688.24795308 | Eh |
| Potential Energy | -4059.39133879 | Eh |
| Kinetic Energy | 2025.82517199 | Eh |
| Virial Ratio | 2.00382116 | |
| Dispersion correction | -0.027973026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -77.18740 | 75.13757 | -2.04984 |
| y | -50.62428 | 49.50301 | -1.12128 |
| z | -23.83788 | 21.73703 | -2.10085 |
| μ [Debye] | 7.98654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5661668 | Eh |
| Final Single Point Energy | -2033.59413982 | |
| Nuclear Repulsion | 3975.3751107 | Eh |
| Dispersion correction | -0.027973026 | Eh |
Report data
This HTML file
