GENERAL INFO
| Title: | coumoxystrobin_CONF176_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423203 |
| 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 | 1.358815 |
| O1 | C13 | 1.345743 |
| O2 | C18 | 1.343027 |
| O2 | C21 | 1.414546 |
| O3 | C14 | 1.201234 |
| O4 | C29 | 1.329113 |
| O4 | C31 | 1.424470 |
| O5 | C30 | 1.329092 |
| O5 | C32 | 1.413512 |
| O6 | C29 | 1.205371 |
| C7 | H34 | 1.091690 |
| C7 | C8 | 1.500695 |
| C7 | H33 | 1.091156 |
| C7 | C9 | 1.529110 |
| C8 | C10 | 1.356028 |
| C8 | C14 | 1.463062 |
| C9 | H36 | 1.095265 |
| C9 | C12 | 1.522513 |
| C9 | H35 | 1.093341 |
| C10 | C11 | 1.446890 |
| C10 | C15 | 1.496929 |
| C11 | C16 | 1.401879 |
| C11 | C13 | 1.390702 |
| C12 | C20 | 1.521313 |
| C12 | H37 | 1.093726 |
| C12 | H38 | 1.094627 |
| C13 | C17 | 1.387135 |
| C15 | H41 | 1.091342 |
| C15 | H40 | 1.091608 |
| C15 | H39 | 1.085225 |
| C16 | H42 | 1.081519 |
| C16 | C19 | 1.373675 |
| C17 | H43 | 1.079827 |
| C17 | C18 | 1.385342 |
| C18 | C19 | 1.401773 |
| C19 | H44 | 1.081545 |
| C20 | H45 | 1.091245 |
| C20 | H46 | 1.090168 |
| C20 | H47 | 1.090921 |
| C21 | H48 | 1.095070 |
| C21 | H49 | 1.091082 |
| C21 | C22 | 1.508176 |
| C22 | C23 | 1.397088 |
| C22 | C24 | 1.392080 |
| C23 | C26 | 1.481113 |
| C23 | C25 | 1.393804 |
| C24 | H50 | 1.082408 |
| C24 | C27 | 1.382919 |
| C25 | H51 | 1.082537 |
| C25 | C28 | 1.382364 |
| C26 | C29 | 1.479635 |
| C26 | C30 | 1.340705 |
| C27 | H52 | 1.082028 |
| C27 | C28 | 1.387006 |
| C28 | H53 | 1.081890 |
| C30 | H54 | 1.088204 |
| C31 | H55 | 1.089250 |
| C31 | H56 | 1.090155 |
| C31 | H57 | 1.085040 |
| C32 | H60 | 1.092981 |
| C32 | H59 | 1.092718 |
| C32 | H58 | 1.086956 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10978402 | Eh |
| Nuclear Repulsion | 3224.09472086 | Eh |
| Electronic Energy | -4683.20450489 | Eh |
| One Electron Energy | -8398.77574677 | Eh |
| Two Electron Energy | 3715.57124189 | Eh |
| Potential Energy | -2912.02632898 | Eh |
| Kinetic Energy | 1452.91654495 | Eh |
| Virial Ratio | 2.00426263 | |
| Dispersion correction | -0.031730293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.37947 | -32.06001 | -0.68054 |
| y | -3.08395 | 4.73209 | 1.64814 |
| z | 6.51706 | -5.85818 | 0.65888 |
| μ [Debye] | 4.83183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10978402 | Eh |
| Final Single Point Energy | -1459.14151432 | |
| Nuclear Repulsion | 3224.09472086 | Eh |
| Dispersion correction | -0.031730293 | Eh |
Report data
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