GENERAL INFO
| Title: | coumoxystrobin_CONF79_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423108 |
| 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 | 1.359131 |
| O1 | C13 | 1.346448 |
| O2 | C18 | 1.341836 |
| O2 | C21 | 1.415803 |
| O3 | C14 | 1.202089 |
| O4 | C29 | 1.335509 |
| O4 | C31 | 1.418339 |
| O5 | C30 | 1.322049 |
| O5 | C32 | 1.419650 |
| O6 | C29 | 1.205793 |
| C7 | C8 | 1.501403 |
| C7 | H34 | 1.092153 |
| C7 | H33 | 1.089987 |
| C7 | C9 | 1.530612 |
| C8 | C10 | 1.356524 |
| C8 | C14 | 1.462302 |
| C9 | C12 | 1.525882 |
| C9 | H35 | 1.093650 |
| C9 | H36 | 1.094154 |
| C10 | C15 | 1.496999 |
| C10 | C11 | 1.446576 |
| C11 | C13 | 1.390543 |
| C11 | C16 | 1.402319 |
| C12 | H37 | 1.094782 |
| C12 | H38 | 1.092969 |
| C12 | C20 | 1.522938 |
| C13 | C17 | 1.387096 |
| C15 | H40 | 1.091447 |
| C15 | H41 | 1.085261 |
| C15 | H39 | 1.091499 |
| C16 | H42 | 1.081497 |
| C16 | C19 | 1.373401 |
| C17 | H43 | 1.079373 |
| C17 | C18 | 1.385501 |
| C18 | C19 | 1.402147 |
| C19 | H44 | 1.081523 |
| C20 | H47 | 1.091108 |
| C20 | H46 | 1.090211 |
| C20 | H45 | 1.090163 |
| C21 | H48 | 1.094944 |
| C21 | H49 | 1.090978 |
| C21 | C22 | 1.507731 |
| C22 | C23 | 1.397646 |
| C22 | C24 | 1.390693 |
| C23 | C26 | 1.482307 |
| C23 | C25 | 1.392700 |
| C24 | C27 | 1.384151 |
| C24 | H50 | 1.082531 |
| C25 | H51 | 1.082325 |
| C25 | C28 | 1.383619 |
| C26 | C30 | 1.344888 |
| C26 | C29 | 1.472273 |
| C27 | C28 | 1.386152 |
| C27 | H52 | 1.082008 |
| C28 | H53 | 1.081897 |
| C30 | H54 | 1.088684 |
| C31 | H55 | 1.090780 |
| C31 | H57 | 1.090333 |
| C31 | H56 | 1.086829 |
| C32 | H60 | 1.092372 |
| C32 | H58 | 1.092470 |
| C32 | H59 | 1.086027 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11021433 | Eh |
| Nuclear Repulsion | 3225.14693252 | Eh |
| Electronic Energy | -4684.25714686 | Eh |
| One Electron Energy | -8400.66301941 | Eh |
| Two Electron Energy | 3716.40587255 | Eh |
| Potential Energy | -2912.01313642 | Eh |
| Kinetic Energy | 1452.90292209 | Eh |
| Virial Ratio | 2.00427234 | |
| Dispersion correction | -0.032118087 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.71140 | -33.42829 | 0.28311 |
| y | -4.49721 | 5.65807 | 1.16085 |
| z | 1.37610 | -1.22148 | 0.15462 |
| μ [Debye] | 3.06246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11021433 | Eh |
| Final Single Point Energy | -1459.14233242 | |
| Nuclear Repulsion | 3225.14693252 | Eh |
| Dispersion correction | -0.032118087 | Eh |
Report data
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