GENERAL INFO
| Title: | coumoxystrobin_CONF270_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423150 |
| 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 | 1.358050 |
| O1 | C13 | 1.346627 |
| O2 | C18 | 1.340511 |
| O2 | C21 | 1.417921 |
| O3 | C14 | 1.202711 |
| O4 | C29 | 1.338476 |
| O4 | C31 | 1.419084 |
| O5 | C30 | 1.323799 |
| O5 | C32 | 1.418824 |
| O6 | C29 | 1.204237 |
| C7 | H33 | 1.090495 |
| C7 | H34 | 1.091487 |
| C7 | C9 | 1.530738 |
| C7 | C8 | 1.501192 |
| C8 | C10 | 1.356735 |
| C8 | C14 | 1.461356 |
| C9 | H36 | 1.092270 |
| C9 | C12 | 1.525177 |
| C9 | H35 | 1.095282 |
| C10 | C11 | 1.446245 |
| C10 | C15 | 1.497177 |
| C11 | C16 | 1.402394 |
| C11 | C13 | 1.390405 |
| C12 | C20 | 1.523179 |
| C12 | H37 | 1.093941 |
| C12 | H38 | 1.092968 |
| C13 | C17 | 1.386399 |
| C15 | H39 | 1.091690 |
| C15 | H41 | 1.091130 |
| C15 | H40 | 1.085405 |
| C16 | H42 | 1.081543 |
| C16 | C19 | 1.373458 |
| C17 | C18 | 1.385539 |
| C17 | H43 | 1.078891 |
| C18 | C19 | 1.402695 |
| C19 | H44 | 1.081574 |
| C20 | H45 | 1.090578 |
| C20 | H47 | 1.090068 |
| C20 | H46 | 1.091931 |
| C21 | C22 | 1.507840 |
| C21 | H49 | 1.090056 |
| C21 | H48 | 1.094618 |
| C22 | C23 | 1.396846 |
| C22 | C24 | 1.391113 |
| C23 | C26 | 1.482708 |
| C23 | C25 | 1.392641 |
| C24 | C27 | 1.383789 |
| C24 | H50 | 1.082524 |
| C25 | H51 | 1.082352 |
| C25 | C28 | 1.383445 |
| C26 | C30 | 1.345541 |
| C26 | C29 | 1.470590 |
| C27 | H52 | 1.082017 |
| C27 | C28 | 1.386109 |
| C28 | H53 | 1.081915 |
| C30 | H54 | 1.087462 |
| C31 | H55 | 1.090531 |
| C31 | H56 | 1.090271 |
| C31 | H57 | 1.087079 |
| C32 | H59 | 1.092346 |
| C32 | H60 | 1.091835 |
| C32 | H58 | 1.085353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10990397 | Eh |
| Nuclear Repulsion | 3225.30398159 | Eh |
| Electronic Energy | -4684.41388556 | Eh |
| One Electron Energy | -8401.16909201 | Eh |
| Two Electron Energy | 3716.75520645 | Eh |
| Potential Energy | -2912.01221871 | Eh |
| Kinetic Energy | 1452.90231474 | Eh |
| Virial Ratio | 2.00427254 | |
| Dispersion correction | -0.031982178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.90356 | -35.29208 | 0.61148 |
| y | -4.84174 | 4.75066 | -0.09108 |
| z | -2.07315 | 2.59573 | 0.52258 |
| μ [Debye] | 2.05758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10990397 | Eh |
| Final Single Point Energy | -1459.14188615 | |
| Nuclear Repulsion | 3225.30398159 | Eh |
| Dispersion correction | -0.031982178 | Eh |
Report data
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