GENERAL INFO
| Title: | Cyenopyrafen_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347809 |
| 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 | C16 | 1.369557 |
| O1 | C20 | 1.364340 |
| O2 | C20 | 1.192483 |
| N3 | C27 | 1.440549 |
| N3 | N4 | 1.320720 |
| N3 | C15 | 1.358876 |
| N4 | C25 | 1.319735 |
| N5 | C29 | 1.152732 |
| C6 | C7 | 1.524423 |
| C6 | C8 | 1.534558 |
| C6 | C10 | 1.528503 |
| C6 | C9 | 1.534355 |
| C7 | C13 | 1.391583 |
| C7 | C12 | 1.396184 |
| C8 | H31 | 1.090654 |
| C8 | H30 | 1.091723 |
| C8 | H32 | 1.090410 |
| C9 | H34 | 1.091760 |
| C9 | H33 | 1.091275 |
| C9 | H35 | 1.090618 |
| C10 | H38 | 1.091210 |
| C10 | H37 | 1.090812 |
| C10 | H36 | 1.091198 |
| C11 | C23 | 1.532515 |
| C11 | C20 | 1.520134 |
| C11 | C21 | 1.535248 |
| C11 | C22 | 1.527175 |
| C12 | C17 | 1.383005 |
| C12 | H39 | 1.083098 |
| C13 | H40 | 1.080681 |
| C13 | C18 | 1.386451 |
| C14 | C17 | 1.392542 |
| C14 | C18 | 1.387220 |
| C14 | C19 | 1.478550 |
| C15 | C16 | 1.449034 |
| C15 | C24 | 1.384353 |
| C16 | C19 | 1.347344 |
| C17 | H41 | 1.082871 |
| C18 | H42 | 1.082358 |
| C19 | C29 | 1.422893 |
| C21 | H44 | 1.090802 |
| C21 | H43 | 1.091718 |
| C21 | H45 | 1.089687 |
| C22 | H47 | 1.089296 |
| C22 | H46 | 1.090178 |
| C22 | H48 | 1.091050 |
| C23 | H51 | 1.091255 |
| C23 | H49 | 1.088571 |
| C23 | H50 | 1.090920 |
| C24 | C26 | 1.486570 |
| C24 | C25 | 1.408357 |
| C25 | C28 | 1.488246 |
| C26 | H54 | 1.091661 |
| C26 | H52 | 1.089951 |
| C26 | H53 | 1.090549 |
| C27 | H56 | 1.090780 |
| C27 | H57 | 1.085574 |
| C27 | H55 | 1.087822 |
| C28 | H60 | 1.091541 |
| C28 | H58 | 1.088041 |
| C28 | H59 | 1.091007 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02139385 | Eh |
| Nuclear Repulsion | 2882.09159897 | Eh |
| Electronic Energy | -4130.11299282 | Eh |
| One Electron Energy | -7422.97549962 | Eh |
| Two Electron Energy | 3292.86250680 | Eh |
| Potential Energy | -2490.45765449 | Eh |
| Kinetic Energy | 1242.43626064 | Eh |
| Virial Ratio | 2.00449531 | |
| Dispersion correction | -0.036719875 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.82339 | -26.38630 | 1.43709 |
| y | -13.55538 | 11.97665 | -1.57873 |
| z | 10.23002 | -9.13355 | 1.09647 |
| μ [Debye] | 6.10024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02139385 | Eh |
| Final Single Point Energy | -1248.05811372 | |
| Nuclear Repulsion | 2882.09159897 | Eh |
| Dispersion correction | -0.036719875 | Eh |
Report data
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