GENERAL INFO
| Title: | coumoxystrobin_CONF251_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423158 |
| 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 | 1.359329 |
| O1 | C13 | 1.345611 |
| O2 | C18 | 1.343188 |
| O2 | C21 | 1.414025 |
| O3 | C14 | 1.200834 |
| O4 | C31 | 1.424657 |
| O4 | C29 | 1.329972 |
| O5 | C30 | 1.329201 |
| O5 | C32 | 1.413702 |
| O6 | C29 | 1.205438 |
| C7 | C9 | 1.530628 |
| C7 | C8 | 1.500821 |
| C7 | H34 | 1.092206 |
| C7 | H33 | 1.090198 |
| C8 | C14 | 1.462628 |
| C8 | C10 | 1.355952 |
| C9 | H36 | 1.094181 |
| C9 | C12 | 1.525623 |
| C9 | H35 | 1.093402 |
| C10 | C15 | 1.497094 |
| C10 | C11 | 1.446963 |
| C11 | C16 | 1.401860 |
| C11 | C13 | 1.390642 |
| C12 | C20 | 1.522778 |
| C12 | H37 | 1.094817 |
| C12 | H38 | 1.093004 |
| C13 | C17 | 1.387752 |
| C15 | H39 | 1.091266 |
| C15 | H40 | 1.085338 |
| C15 | H41 | 1.091703 |
| C16 | H42 | 1.081512 |
| C16 | C19 | 1.373631 |
| C17 | C18 | 1.385476 |
| C17 | H43 | 1.080326 |
| C18 | C19 | 1.401657 |
| C19 | H44 | 1.081558 |
| C20 | H45 | 1.090218 |
| C20 | H47 | 1.090176 |
| C20 | H46 | 1.091018 |
| C21 | C22 | 1.508126 |
| C21 | H49 | 1.094996 |
| C21 | H48 | 1.091435 |
| C22 | C23 | 1.397122 |
| C22 | C24 | 1.391952 |
| C23 | C26 | 1.481634 |
| C23 | C25 | 1.392987 |
| C24 | H50 | 1.082381 |
| C24 | C27 | 1.383401 |
| C25 | H51 | 1.082522 |
| C25 | C28 | 1.382586 |
| C26 | C29 | 1.479068 |
| C26 | C30 | 1.340536 |
| C27 | H52 | 1.082025 |
| C27 | C28 | 1.386990 |
| C28 | H53 | 1.081893 |
| C30 | H54 | 1.088229 |
| C31 | H57 | 1.085196 |
| C31 | H56 | 1.089526 |
| C31 | H55 | 1.090068 |
| C32 | H59 | 1.092886 |
| C32 | H60 | 1.092773 |
| C32 | H58 | 1.086936 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10849650 | Eh |
| Nuclear Repulsion | 3225.12726707 | Eh |
| Electronic Energy | -4684.23576357 | Eh |
| One Electron Energy | -8400.84609482 | Eh |
| Two Electron Energy | 3716.61033126 | Eh |
| Potential Energy | -2912.01620300 | Eh |
| Kinetic Energy | 1452.90770650 | Eh |
| Virial Ratio | 2.00426785 | |
| Dispersion correction | -0.031979291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.37663 | -29.90968 | -0.53305 |
| y | -0.48123 | 2.02660 | 1.54537 |
| z | 8.20678 | -9.21768 | -1.01089 |
| μ [Debye] | 4.88542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1084965 | Eh |
| Final Single Point Energy | -1459.14047579 | |
| Nuclear Repulsion | 3225.12726707 | Eh |
| Dispersion correction | -0.031979291 | Eh |
Report data
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