GENERAL INFO
| Title: | Acynonapyr_CONF214_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348689 |
| 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 | 1.340768 |
| F2 | C32 | 1.335286 |
| F3 | C32 | 1.340840 |
| F4 | C33 | 1.335001 |
| F5 | C33 | 1.338658 |
| F6 | C33 | 1.339756 |
| O7 | C20 | 1.338688 |
| O7 | C16 | 1.420969 |
| O8 | N10 | 1.413652 |
| O8 | C21 | 1.339230 |
| O9 | C31 | 1.410518 |
| O9 | C22 | 1.340660 |
| N10 | C13 | 1.458370 |
| N10 | C12 | 1.460028 |
| N11 | C29 | 1.327802 |
| N11 | C21 | 1.310770 |
| C12 | C14 | 1.534873 |
| C12 | C17 | 1.530641 |
| C12 | H36 | 1.091876 |
| C13 | C18 | 1.530766 |
| C13 | H37 | 1.092776 |
| C13 | C15 | 1.534390 |
| C14 | C16 | 1.528372 |
| C14 | H39 | 1.092455 |
| C14 | H38 | 1.093075 |
| C15 | H41 | 1.092598 |
| C15 | C16 | 1.523850 |
| C15 | H40 | 1.092706 |
| C16 | H42 | 1.093934 |
| C17 | H44 | 1.092285 |
| C17 | C19 | 1.527194 |
| C17 | H43 | 1.092429 |
| C18 | H45 | 1.092322 |
| C18 | H46 | 1.092260 |
| C18 | C19 | 1.527257 |
| C19 | H48 | 1.091843 |
| C19 | H47 | 1.091151 |
| C20 | C23 | 1.383007 |
| C20 | C22 | 1.414390 |
| C21 | C24 | 1.401306 |
| C22 | C25 | 1.379464 |
| C23 | C26 | 1.392254 |
| C23 | H49 | 1.080505 |
| C24 | C28 | 1.371587 |
| C24 | H50 | 1.080863 |
| C25 | H51 | 1.081709 |
| C25 | C27 | 1.397665 |
| C26 | H52 | 1.080202 |
| C26 | C27 | 1.376221 |
| C27 | C32 | 1.492369 |
| C28 | C30 | 1.397178 |
| C28 | H53 | 1.082371 |
| C29 | H54 | 1.083047 |
| C29 | C30 | 1.381417 |
| C30 | C33 | 1.491498 |
| C31 | H56 | 1.097408 |
| C31 | H55 | 1.098448 |
| C31 | C34 | 1.514759 |
| C34 | C35 | 1.521843 |
| C34 | H57 | 1.092652 |
| C34 | H58 | 1.093091 |
| C35 | H61 | 1.089772 |
| C35 | H60 | 1.088981 |
| C35 | H59 | 1.091334 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65404575 | Eh |
| Nuclear Repulsion | 3794.41934218 | Eh |
| Electronic Energy | -5659.07338793 | Eh |
| One Electron Energy | -10107.27810867 | Eh |
| Two Electron Energy | 4448.20472075 | Eh |
| Potential Energy | -3722.07974394 | Eh |
| Kinetic Energy | 1857.42569819 | Eh |
| Virial Ratio | 2.00389159 | |
| Dispersion correction | -0.031102052 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.53290 | -14.69399 | -0.16108 |
| y | 24.49344 | -23.72134 | 0.77209 |
| z | -23.83891 | 22.92744 | -0.91147 |
| μ [Debye] | 3.06373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65404575 | Eh |
| Final Single Point Energy | -1864.6851478 | |
| Nuclear Repulsion | 3794.41934218 | Eh |
| Dispersion correction | -0.031102052 | Eh |
Report data
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