GENERAL INFO
| Title: | Acynonapyr_CONF173_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348693 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.340875 |
| F2 | C32 | 1.340705 |
| F3 | C32 | 1.335978 |
| F4 | C33 | 1.338633 |
| F5 | C33 | 1.339564 |
| F6 | C33 | 1.335475 |
| O7 | C20 | 1.339653 |
| O7 | C16 | 1.421001 |
| O8 | N10 | 1.414348 |
| O8 | C21 | 1.338615 |
| O9 | C22 | 1.341170 |
| O9 | C31 | 1.409897 |
| N10 | C13 | 1.458151 |
| N10 | C12 | 1.460752 |
| N11 | C21 | 1.311414 |
| N11 | C29 | 1.326981 |
| C12 | C14 | 1.533924 |
| C12 | C17 | 1.530411 |
| C12 | H36 | 1.091565 |
| C13 | C15 | 1.535607 |
| C13 | H37 | 1.092842 |
| C13 | C18 | 1.532180 |
| C14 | C16 | 1.528100 |
| C14 | H39 | 1.092579 |
| C14 | H38 | 1.093293 |
| C15 | H41 | 1.092481 |
| C15 | H40 | 1.092661 |
| C15 | C16 | 1.523363 |
| C16 | H42 | 1.093281 |
| C17 | H44 | 1.092310 |
| C17 | C19 | 1.527186 |
| C17 | H43 | 1.092329 |
| C18 | H46 | 1.092238 |
| C18 | C19 | 1.527745 |
| C18 | H45 | 1.092363 |
| C19 | H48 | 1.091840 |
| C19 | H47 | 1.091051 |
| C20 | C22 | 1.414376 |
| C20 | C23 | 1.382892 |
| C21 | C24 | 1.401042 |
| C22 | C25 | 1.380732 |
| C23 | C26 | 1.391868 |
| C23 | H49 | 1.080600 |
| C24 | H50 | 1.080839 |
| C24 | C28 | 1.371918 |
| C25 | H51 | 1.081894 |
| C25 | C27 | 1.398620 |
| C26 | H52 | 1.080096 |
| C26 | C27 | 1.376719 |
| C27 | C32 | 1.494111 |
| C28 | C30 | 1.396577 |
| C28 | H53 | 1.082207 |
| C29 | H54 | 1.083166 |
| C29 | C30 | 1.381597 |
| C30 | C33 | 1.490868 |
| C31 | H55 | 1.098314 |
| C31 | H56 | 1.098251 |
| C31 | C34 | 1.515384 |
| C34 | H57 | 1.092201 |
| C34 | H58 | 1.092288 |
| C34 | C35 | 1.521841 |
| C35 | H59 | 1.089268 |
| C35 | H60 | 1.091027 |
| C35 | H61 | 1.091008 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65368484 | Eh |
| Nuclear Repulsion | 3777.46541482 | Eh |
| Electronic Energy | -5642.11909966 | Eh |
| One Electron Energy | -10073.37703584 | Eh |
| Two Electron Energy | 4431.25793618 | Eh |
| Potential Energy | -3722.06343812 | Eh |
| Kinetic Energy | 1857.40975327 | Eh |
| Virial Ratio | 2.00390002 | |
| Dispersion correction | -0.030654315 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.32096 | -18.49203 | -0.17106 |
| y | 34.53538 | -33.36650 | 1.16888 |
| z | -7.77174 | 7.35591 | -0.41583 |
| μ [Debye] | 3.18329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65368484 | Eh |
| Final Single Point Energy | -1864.68433916 | |
| Nuclear Repulsion | 3777.46541482 | Eh |
| Dispersion correction | -0.030654315 | Eh |
Report data
This HTML file
