GENERAL INFO
| Title: | Cyenopyrafen_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347802 |
| 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 | 1.357907 |
| O1 | C16 | 1.368783 |
| O2 | C20 | 1.194907 |
| N3 | C27 | 1.441708 |
| N3 | N4 | 1.319135 |
| N3 | C15 | 1.355811 |
| N4 | C25 | 1.321100 |
| N5 | C29 | 1.152488 |
| C6 | C7 | 1.524213 |
| C6 | C10 | 1.534274 |
| C6 | C8 | 1.528562 |
| C6 | C9 | 1.534617 |
| C7 | C12 | 1.391270 |
| C7 | C13 | 1.396200 |
| C8 | H30 | 1.091278 |
| C8 | H31 | 1.090781 |
| C8 | H32 | 1.091273 |
| C9 | H33 | 1.090925 |
| C9 | H35 | 1.091844 |
| C9 | H34 | 1.090576 |
| C10 | H37 | 1.090233 |
| C10 | H36 | 1.090673 |
| C10 | H38 | 1.091677 |
| C11 | C23 | 1.535870 |
| C11 | C20 | 1.516151 |
| C11 | C21 | 1.526069 |
| C11 | C22 | 1.532615 |
| C12 | C17 | 1.386922 |
| C12 | H39 | 1.080753 |
| C13 | H40 | 1.083037 |
| C13 | C18 | 1.381789 |
| C14 | C17 | 1.388113 |
| C14 | C18 | 1.392707 |
| C14 | C19 | 1.477795 |
| C15 | C16 | 1.454346 |
| C15 | C24 | 1.382433 |
| C16 | C19 | 1.344668 |
| C17 | H41 | 1.083079 |
| C18 | H42 | 1.082672 |
| C19 | C29 | 1.425537 |
| C21 | H44 | 1.089739 |
| C21 | H45 | 1.090720 |
| C21 | H43 | 1.089243 |
| C22 | H46 | 1.091220 |
| C22 | H48 | 1.088928 |
| C22 | H47 | 1.090799 |
| C23 | H49 | 1.089180 |
| C23 | H51 | 1.090941 |
| C23 | H50 | 1.091048 |
| C24 | C25 | 1.406002 |
| C24 | C26 | 1.489590 |
| C25 | C28 | 1.488495 |
| C26 | H53 | 1.088716 |
| C26 | H54 | 1.092039 |
| C26 | H52 | 1.090927 |
| C27 | H56 | 1.089170 |
| C27 | H57 | 1.086431 |
| C27 | H55 | 1.086104 |
| C28 | H59 | 1.091295 |
| C28 | H60 | 1.088011 |
| C28 | H58 | 1.091560 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02418425 | Eh |
| Nuclear Repulsion | 2849.55263717 | Eh |
| Electronic Energy | -4097.57682141 | Eh |
| One Electron Energy | -7357.87567486 | Eh |
| Two Electron Energy | 3260.29885345 | Eh |
| Potential Energy | -2490.47022612 | Eh |
| Kinetic Energy | 1242.44604188 | Eh |
| Virial Ratio | 2.00448965 | |
| Dispersion correction | -0.035029687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.49435 | -23.80760 | 1.68675 |
| y | -17.34728 | 15.72526 | -1.62202 |
| z | 9.93909 | -8.86287 | 1.07622 |
| μ [Debye] | 6.54694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02418425 | Eh |
| Final Single Point Energy | -1248.05921393 | |
| Nuclear Repulsion | 2849.55263717 | Eh |
| Dispersion correction | -0.035029687 | Eh |
Report data
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