GENERAL INFO
| Title: | Cyenopyrafen_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347790 |
| 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 | 1.360252 |
| O1 | C16 | 1.371417 |
| O2 | C20 | 1.193892 |
| N3 | C27 | 1.442933 |
| N3 | N4 | 1.319037 |
| N3 | C15 | 1.356787 |
| N4 | C25 | 1.321139 |
| N5 | C29 | 1.152314 |
| C6 | C7 | 1.523867 |
| C6 | C8 | 1.534445 |
| C6 | C10 | 1.528488 |
| C6 | C9 | 1.534520 |
| C7 | C13 | 1.391013 |
| C7 | C12 | 1.395947 |
| C8 | H32 | 1.090681 |
| C8 | H31 | 1.091793 |
| C8 | H30 | 1.090430 |
| C9 | H33 | 1.091006 |
| C9 | H34 | 1.091690 |
| C9 | H35 | 1.090425 |
| C10 | H38 | 1.091212 |
| C10 | H37 | 1.090765 |
| C10 | H36 | 1.091262 |
| C11 | C23 | 1.526401 |
| C11 | C20 | 1.515995 |
| C11 | C21 | 1.536048 |
| C11 | C22 | 1.533077 |
| C12 | C17 | 1.382189 |
| C12 | H39 | 1.083011 |
| C13 | H40 | 1.080728 |
| C13 | C18 | 1.386630 |
| C14 | C17 | 1.392299 |
| C14 | C18 | 1.388425 |
| C14 | C19 | 1.479408 |
| C15 | C16 | 1.454417 |
| C15 | C24 | 1.382443 |
| C16 | C19 | 1.343242 |
| C17 | H41 | 1.081363 |
| C18 | H42 | 1.083026 |
| C19 | C29 | 1.425394 |
| C21 | H44 | 1.091099 |
| C21 | H45 | 1.089869 |
| C21 | H43 | 1.090921 |
| C22 | H48 | 1.090813 |
| C22 | H47 | 1.089093 |
| C22 | H46 | 1.091128 |
| C23 | H49 | 1.090150 |
| C23 | H51 | 1.090635 |
| C23 | H50 | 1.089030 |
| C24 | C26 | 1.489556 |
| C24 | C25 | 1.405967 |
| C25 | C28 | 1.488575 |
| C26 | H53 | 1.088842 |
| C26 | H54 | 1.092344 |
| C26 | H52 | 1.090839 |
| C27 | H57 | 1.088723 |
| C27 | H55 | 1.086136 |
| C27 | H56 | 1.086276 |
| C28 | H59 | 1.088001 |
| C28 | H58 | 1.091293 |
| C28 | H60 | 1.091589 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02326368 | Eh |
| Nuclear Repulsion | 2854.86482691 | Eh |
| Electronic Energy | -4102.88809059 | Eh |
| One Electron Energy | -7368.54905249 | Eh |
| Two Electron Energy | 3265.66096190 | Eh |
| Potential Energy | -2490.47110468 | Eh |
| Kinetic Energy | 1242.44784100 | Eh |
| Virial Ratio | 2.00448745 | |
| Dispersion correction | -0.034931572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.02460 | -23.47002 | 1.55457 |
| y | -17.36608 | 15.76235 | -1.60373 |
| z | 11.56530 | -10.32030 | 1.24500 |
| μ [Debye] | 6.49959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02326368 | Eh |
| Final Single Point Energy | -1248.05819525 | |
| Nuclear Repulsion | 2854.86482691 | Eh |
| Dispersion correction | -0.034931572 | Eh |
Report data
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