GENERAL INFO
| Title: | coumoxystrobin_CONF72_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423111 |
| 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 | 1.358484 |
| O1 | C13 | 1.346425 |
| O2 | C18 | 1.341934 |
| O2 | C21 | 1.416450 |
| O3 | C14 | 1.202326 |
| O4 | C29 | 1.335596 |
| O4 | C31 | 1.419432 |
| O5 | C30 | 1.321943 |
| O5 | C32 | 1.420017 |
| O6 | C29 | 1.205629 |
| C7 | H33 | 1.090534 |
| C7 | H34 | 1.091551 |
| C7 | C9 | 1.530994 |
| C7 | C8 | 1.501208 |
| C8 | C10 | 1.356625 |
| C8 | C14 | 1.461341 |
| C9 | H36 | 1.092239 |
| C9 | C12 | 1.525386 |
| C9 | H35 | 1.095322 |
| C10 | C11 | 1.446763 |
| C10 | C15 | 1.497007 |
| C11 | C13 | 1.390355 |
| C11 | C16 | 1.402348 |
| C12 | C20 | 1.523212 |
| C12 | H37 | 1.093931 |
| C12 | H38 | 1.092895 |
| C13 | C17 | 1.386751 |
| C15 | H40 | 1.085418 |
| C15 | H39 | 1.091701 |
| C15 | H41 | 1.091202 |
| C16 | H42 | 1.081515 |
| C16 | C19 | 1.373747 |
| C17 | H43 | 1.078933 |
| C17 | C18 | 1.385143 |
| C18 | C19 | 1.402326 |
| C19 | H44 | 1.081535 |
| C20 | H47 | 1.090612 |
| C20 | H46 | 1.090106 |
| C20 | H45 | 1.091970 |
| C21 | H48 | 1.094985 |
| C21 | H49 | 1.090881 |
| C21 | C22 | 1.507729 |
| C22 | C23 | 1.397581 |
| C22 | C24 | 1.390969 |
| C23 | C26 | 1.482875 |
| C23 | C25 | 1.392889 |
| C24 | H50 | 1.082595 |
| C24 | C27 | 1.383972 |
| C25 | H51 | 1.082319 |
| C25 | C28 | 1.383566 |
| C26 | C30 | 1.344972 |
| C26 | C29 | 1.472070 |
| C27 | C28 | 1.386153 |
| C27 | H52 | 1.082014 |
| C28 | H53 | 1.081917 |
| C30 | H54 | 1.088686 |
| C31 | H55 | 1.090694 |
| C31 | H57 | 1.090135 |
| C31 | H56 | 1.086823 |
| C32 | H60 | 1.092022 |
| C32 | H58 | 1.091954 |
| C32 | H59 | 1.085243 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11035186 | Eh |
| Nuclear Repulsion | 3227.57509404 | Eh |
| Electronic Energy | -4686.68544590 | Eh |
| One Electron Energy | -8405.49665780 | Eh |
| Two Electron Energy | 3718.81121189 | Eh |
| Potential Energy | -2912.01587156 | Eh |
| Kinetic Energy | 1452.90551970 | Eh |
| Virial Ratio | 2.00427064 | |
| Dispersion correction | -0.032289224 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.87075 | -34.50840 | 0.36235 |
| y | 0.25084 | 0.92066 | 1.17150 |
| z | -3.50707 | 3.59492 | 0.08784 |
| μ [Debye] | 3.12489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11035186 | Eh |
| Final Single Point Energy | -1459.14264108 | |
| Nuclear Repulsion | 3227.57509404 | Eh |
| Dispersion correction | -0.032289224 | Eh |
Report data
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