GENERAL INFO
| Title: | coumoxystrobin_CONF58_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423125 |
| 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 | 1.357788 |
| O1 | C13 | 1.346093 |
| O2 | C18 | 1.341596 |
| O2 | C21 | 1.416119 |
| O3 | C14 | 1.201932 |
| O4 | C29 | 1.335194 |
| O4 | C31 | 1.418395 |
| O5 | C30 | 1.322126 |
| O5 | C32 | 1.420299 |
| O6 | C29 | 1.205708 |
| C7 | H34 | 1.090715 |
| C7 | C8 | 1.502320 |
| C7 | C9 | 1.533080 |
| C7 | H33 | 1.090785 |
| C8 | C10 | 1.357424 |
| C8 | C14 | 1.463063 |
| C9 | H36 | 1.092866 |
| C9 | H35 | 1.094210 |
| C9 | C12 | 1.522958 |
| C10 | C11 | 1.447812 |
| C10 | C15 | 1.496860 |
| C11 | C16 | 1.402502 |
| C11 | C13 | 1.390088 |
| C12 | C20 | 1.522026 |
| C12 | H38 | 1.093764 |
| C12 | H37 | 1.094871 |
| C13 | C17 | 1.386917 |
| C15 | H41 | 1.091442 |
| C15 | H40 | 1.084394 |
| C15 | H39 | 1.091422 |
| C16 | H42 | 1.081325 |
| C16 | C19 | 1.373607 |
| C17 | H43 | 1.079222 |
| C17 | C18 | 1.385465 |
| C18 | C19 | 1.401919 |
| C19 | H44 | 1.081502 |
| C20 | H45 | 1.090171 |
| C20 | H46 | 1.091214 |
| C20 | H47 | 1.090986 |
| C21 | H48 | 1.094899 |
| C21 | H49 | 1.090951 |
| C21 | C22 | 1.508084 |
| C22 | C24 | 1.390634 |
| C22 | C23 | 1.397907 |
| C23 | C26 | 1.482824 |
| C23 | C25 | 1.392565 |
| C24 | C27 | 1.384464 |
| C24 | H50 | 1.082553 |
| C25 | H51 | 1.082340 |
| C25 | C28 | 1.383929 |
| C26 | C29 | 1.472325 |
| C26 | C30 | 1.344533 |
| C27 | C28 | 1.386058 |
| C27 | H52 | 1.082034 |
| C28 | H53 | 1.081954 |
| C30 | H54 | 1.088715 |
| C31 | H55 | 1.090676 |
| C31 | H57 | 1.090325 |
| C31 | H56 | 1.086823 |
| C32 | H58 | 1.091631 |
| C32 | H59 | 1.092051 |
| C32 | H60 | 1.085379 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11022688 | Eh |
| Nuclear Repulsion | 3247.53073021 | Eh |
| Electronic Energy | -4706.64095709 | Eh |
| One Electron Energy | -8445.35664365 | Eh |
| Two Electron Energy | 3738.71568656 | Eh |
| Potential Energy | -2912.02184566 | Eh |
| Kinetic Energy | 1452.91161878 | Eh |
| Virial Ratio | 2.00426634 | |
| Dispersion correction | -0.032798363 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.38381 | -31.06830 | 0.31551 |
| y | -2.79185 | 3.93920 | 1.14736 |
| z | 7.34770 | -7.00163 | 0.34607 |
| μ [Debye] | 3.14992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11022688 | Eh |
| Final Single Point Energy | -1459.14302524 | |
| Nuclear Repulsion | 3247.53073021 | Eh |
| Dispersion correction | -0.032798363 | Eh |
Report data
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