GENERAL INFO
| Title: | coumoxystrobin_CONF88_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423099 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.358188 |
| O1 | C13 | 1.346146 |
| O2 | C18 | 1.340889 |
| O2 | C21 | 1.416451 |
| O3 | C14 | 1.202172 |
| O4 | C29 | 1.336074 |
| O4 | C31 | 1.418022 |
| O5 | C32 | 1.420552 |
| O5 | C30 | 1.318123 |
| O6 | C29 | 1.206112 |
| C7 | H34 | 1.090010 |
| C7 | C9 | 1.530799 |
| C7 | C8 | 1.501383 |
| C7 | H33 | 1.092096 |
| C8 | C10 | 1.356587 |
| C8 | C14 | 1.461778 |
| C9 | C12 | 1.525880 |
| C9 | H36 | 1.093530 |
| C9 | H35 | 1.094227 |
| C10 | C15 | 1.497104 |
| C10 | C11 | 1.446878 |
| C11 | C13 | 1.390624 |
| C11 | C16 | 1.402077 |
| C12 | H38 | 1.094792 |
| C12 | C20 | 1.523071 |
| C12 | H37 | 1.093110 |
| C13 | C17 | 1.386797 |
| C15 | H41 | 1.091691 |
| C15 | H39 | 1.085329 |
| C15 | H40 | 1.091322 |
| C16 | H42 | 1.081491 |
| C16 | C19 | 1.373545 |
| C17 | H43 | 1.080047 |
| C17 | C18 | 1.385843 |
| C18 | C19 | 1.402065 |
| C19 | H44 | 1.081477 |
| C20 | H45 | 1.090209 |
| C20 | H46 | 1.091117 |
| C20 | H47 | 1.090161 |
| C21 | H48 | 1.094438 |
| C21 | H49 | 1.090715 |
| C21 | C22 | 1.508401 |
| C22 | C23 | 1.398472 |
| C22 | C24 | 1.391075 |
| C23 | C26 | 1.481236 |
| C23 | C25 | 1.393487 |
| C24 | H50 | 1.082577 |
| C24 | C27 | 1.383886 |
| C25 | H51 | 1.082144 |
| C25 | C28 | 1.383270 |
| C26 | C29 | 1.471703 |
| C26 | C30 | 1.346994 |
| C27 | H52 | 1.081998 |
| C27 | C28 | 1.386115 |
| C28 | H53 | 1.081933 |
| C30 | H54 | 1.088851 |
| C31 | H55 | 1.090858 |
| C31 | H57 | 1.090301 |
| C31 | H56 | 1.086752 |
| C32 | H60 | 1.088439 |
| C32 | H59 | 1.092665 |
| C32 | H58 | 1.088771 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10992802 | Eh |
| Nuclear Repulsion | 3227.04984463 | Eh |
| Electronic Energy | -4686.15977265 | Eh |
| One Electron Energy | -8404.45319821 | Eh |
| Two Electron Energy | 3718.29342556 | Eh |
| Potential Energy | -2912.01080124 | Eh |
| Kinetic Energy | 1452.90087321 | Eh |
| Virial Ratio | 2.00427356 | |
| Dispersion correction | -0.031907208 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.15988 | -32.84715 | 0.31273 |
| y | -2.99157 | 4.16417 | 1.17260 |
| z | -4.73894 | 4.58610 | -0.15284 |
| μ [Debye] | 3.10906 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10992802 | Eh |
| Final Single Point Energy | -1459.14183523 | |
| Nuclear Repulsion | 3227.04984463 | Eh |
| Dispersion correction | -0.031907208 | Eh |
Report data
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