GENERAL INFO
| Title: | Hydramethylnon_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344671 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H24F6N4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C34 | 1.336498 |
| F2 | C34 | 1.336831 |
| F3 | C34 | 1.338242 |
| F4 | C35 | 1.335171 |
| F5 | C35 | 1.337710 |
| F6 | C35 | 1.339715 |
| N7 | C12 | 1.440944 |
| N7 | H46 | 1.005092 |
| N7 | C16 | 1.354436 |
| N8 | C13 | 1.440722 |
| N8 | C16 | 1.270962 |
| N9 | H47 | 1.012059 |
| N9 | C16 | 1.390479 |
| N9 | N10 | 1.314238 |
| N10 | C17 | 1.291805 |
| C11 | C14 | 1.528711 |
| C11 | C15 | 1.523569 |
| C11 | C13 | 1.536549 |
| C11 | C12 | 1.530663 |
| C12 | H36 | 1.092678 |
| C12 | H37 | 1.098026 |
| C13 | H39 | 1.098582 |
| C13 | H38 | 1.094532 |
| C14 | H42 | 1.089463 |
| C14 | H40 | 1.092225 |
| C14 | H41 | 1.091398 |
| C15 | H44 | 1.091987 |
| C15 | H45 | 1.091403 |
| C15 | H43 | 1.092184 |
| C17 | C19 | 1.463400 |
| C17 | C18 | 1.458566 |
| C18 | H48 | 1.086567 |
| C18 | C20 | 1.340016 |
| C19 | C21 | 1.339160 |
| C19 | H49 | 1.084956 |
| C20 | C22 | 1.460530 |
| C20 | H50 | 1.085926 |
| C21 | H51 | 1.084976 |
| C21 | C23 | 1.459133 |
| C22 | C26 | 1.395379 |
| C22 | C24 | 1.397833 |
| C23 | C25 | 1.395833 |
| C23 | C27 | 1.397710 |
| C24 | H52 | 1.081915 |
| C24 | C30 | 1.380952 |
| C25 | C31 | 1.383179 |
| C25 | H53 | 1.082024 |
| C26 | H54 | 1.082874 |
| C26 | C32 | 1.383535 |
| C27 | H55 | 1.082963 |
| C27 | C33 | 1.381230 |
| C28 | C30 | 1.391667 |
| C28 | C34 | 1.498909 |
| C28 | C32 | 1.387200 |
| C29 | C33 | 1.389707 |
| C29 | C35 | 1.497597 |
| C29 | C31 | 1.389092 |
| C30 | H56 | 1.081704 |
| C31 | H57 | 1.080990 |
| C32 | H58 | 1.081197 |
| C33 | H59 | 1.082306 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1785.36786454 | Eh |
| Nuclear Repulsion | 3340.10149773 | Eh |
| Electronic Energy | -5125.46936227 | Eh |
| One Electron Energy | -9085.71751760 | Eh |
| Two Electron Energy | 3960.24815533 | Eh |
| Potential Energy | -3563.74272996 | Eh |
| Kinetic Energy | 1778.37486542 | Eh |
| Virial Ratio | 2.00393224 | |
| Dispersion correction | -0.025228103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.14115 | 15.27193 | 0.13079 |
| y | 75.47674 | -74.62135 | 0.85539 |
| z | -2.62619 | 2.70633 | 0.08014 |
| μ [Debye] | 2.20891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1785.36786454 | Eh |
| Final Single Point Energy | -1785.39309264 | |
| Nuclear Repulsion | 3340.10149773 | Eh |
| Dispersion correction | -0.025228103 | Eh |
Report data
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