GENERAL INFO
| Title: | Cyenopyrafen_CONF58_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347789 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H31N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.358580 |
| O1 | C16 | 1.373149 |
| O2 | C20 | 1.194296 |
| N3 | C15 | 1.357622 |
| N3 | C27 | 1.443207 |
| N3 | N4 | 1.319214 |
| N4 | C25 | 1.321004 |
| N5 | C29 | 1.152373 |
| C6 | C10 | 1.534950 |
| C6 | C7 | 1.523712 |
| C6 | C9 | 1.533917 |
| C6 | C8 | 1.528554 |
| C7 | C13 | 1.396060 |
| C7 | C12 | 1.390866 |
| C8 | H32 | 1.091234 |
| C8 | H30 | 1.090772 |
| C8 | H31 | 1.091258 |
| C9 | H34 | 1.090712 |
| C9 | H33 | 1.091745 |
| C9 | H35 | 1.090327 |
| C10 | H37 | 1.090532 |
| C10 | H38 | 1.091749 |
| C10 | H36 | 1.091172 |
| C11 | C23 | 1.528848 |
| C11 | C22 | 1.536487 |
| C11 | C20 | 1.517917 |
| C11 | C21 | 1.529620 |
| C12 | H39 | 1.080815 |
| C12 | C17 | 1.386883 |
| C13 | C18 | 1.382347 |
| C13 | H40 | 1.083035 |
| C14 | C17 | 1.387633 |
| C14 | C18 | 1.391784 |
| C14 | C19 | 1.479802 |
| C15 | C16 | 1.454400 |
| C15 | C24 | 1.381760 |
| C16 | C19 | 1.342586 |
| C17 | H41 | 1.082845 |
| C18 | H42 | 1.081816 |
| C19 | C29 | 1.424670 |
| C21 | H44 | 1.091004 |
| C21 | H45 | 1.088382 |
| C21 | H43 | 1.090621 |
| C22 | H48 | 1.090903 |
| C22 | H47 | 1.090932 |
| C22 | H46 | 1.090049 |
| C23 | H51 | 1.090892 |
| C23 | H50 | 1.090762 |
| C23 | H49 | 1.089234 |
| C24 | C25 | 1.406085 |
| C24 | C26 | 1.489356 |
| C25 | C28 | 1.488414 |
| C26 | H52 | 1.088614 |
| C26 | H53 | 1.092038 |
| C26 | H54 | 1.091108 |
| C27 | H56 | 1.086497 |
| C27 | H55 | 1.088863 |
| C27 | H57 | 1.086368 |
| C28 | H58 | 1.091348 |
| C28 | H59 | 1.087947 |
| C28 | H60 | 1.091585 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02190718 | Eh |
| Nuclear Repulsion | 2866.13924756 | Eh |
| Electronic Energy | -4114.16115474 | Eh |
| One Electron Energy | -7391.10094928 | Eh |
| Two Electron Energy | 3276.93979454 | Eh |
| Potential Energy | -2490.47000333 | Eh |
| Kinetic Energy | 1242.44809615 | Eh |
| Virial Ratio | 2.00448615 | |
| Dispersion correction | -0.035119192 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.91860 | -24.37835 | 1.54025 |
| y | -18.01593 | 16.41701 | -1.59892 |
| z | 10.80647 | -9.58864 | 1.21783 |
| μ [Debye] | 6.43634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02190718 | Eh |
| Final Single Point Energy | -1248.05702637 | |
| Nuclear Repulsion | 2866.13924756 | Eh |
| Dispersion correction | -0.035119192 | Eh |
Report data
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