GENERAL INFO
| Title: | coumoxystrobin_CONF253_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423156 |
| 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 | 1.359221 |
| O1 | C13 | 1.345514 |
| O2 | C18 | 1.343166 |
| O2 | C21 | 1.414031 |
| O3 | C14 | 1.200903 |
| O4 | C31 | 1.424656 |
| O4 | C29 | 1.329806 |
| O5 | C30 | 1.329120 |
| O5 | C32 | 1.413650 |
| O6 | C29 | 1.205394 |
| C7 | C9 | 1.530642 |
| C7 | C8 | 1.500734 |
| C7 | H34 | 1.092207 |
| C7 | H33 | 1.090167 |
| C8 | C14 | 1.462571 |
| C8 | C10 | 1.355952 |
| C9 | H36 | 1.094173 |
| C9 | C12 | 1.525557 |
| C9 | H35 | 1.093379 |
| C10 | C15 | 1.497161 |
| C10 | C11 | 1.446898 |
| C11 | C16 | 1.401832 |
| C11 | C13 | 1.390690 |
| C12 | C20 | 1.522762 |
| C12 | H37 | 1.094803 |
| C12 | H38 | 1.093012 |
| C13 | C17 | 1.387749 |
| C15 | H40 | 1.091237 |
| C15 | H41 | 1.085329 |
| C15 | H39 | 1.091709 |
| C16 | H42 | 1.081509 |
| C16 | C19 | 1.373605 |
| C17 | C18 | 1.385439 |
| C17 | H43 | 1.080292 |
| C18 | C19 | 1.401671 |
| C19 | H44 | 1.081544 |
| C20 | H45 | 1.090215 |
| C20 | H47 | 1.090155 |
| C20 | H46 | 1.090996 |
| C21 | C22 | 1.508117 |
| C21 | H49 | 1.094961 |
| C21 | H48 | 1.091442 |
| C22 | C23 | 1.397082 |
| C22 | C24 | 1.391960 |
| C23 | C26 | 1.481639 |
| C23 | C25 | 1.392997 |
| C24 | H50 | 1.082363 |
| C24 | C27 | 1.383396 |
| C25 | H51 | 1.082524 |
| C25 | C28 | 1.382595 |
| C26 | C29 | 1.479121 |
| C26 | C30 | 1.340530 |
| C27 | H52 | 1.082035 |
| C27 | C28 | 1.386976 |
| C28 | H53 | 1.081896 |
| C30 | H54 | 1.088239 |
| C31 | H56 | 1.085229 |
| C31 | H55 | 1.089507 |
| C31 | H57 | 1.090141 |
| C32 | H60 | 1.092831 |
| C32 | H58 | 1.092754 |
| C32 | H59 | 1.086938 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10850540 | Eh |
| Nuclear Repulsion | 3225.11204713 | Eh |
| Electronic Energy | -4684.22055252 | Eh |
| One Electron Energy | -8400.81700371 | Eh |
| Two Electron Energy | 3716.59645119 | Eh |
| Potential Energy | -2912.01792151 | Eh |
| Kinetic Energy | 1452.90941612 | Eh |
| Virial Ratio | 2.00426667 | |
| Dispersion correction | -0.031977206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.37126 | -29.90927 | -0.53801 |
| y | -0.48477 | 2.02624 | 1.54147 |
| z | 8.18575 | -9.19692 | -1.01118 |
| μ [Debye] | 4.88134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1085054 | Eh |
| Final Single Point Energy | -1459.1404826 | |
| Nuclear Repulsion | 3225.11204713 | Eh |
| Dispersion correction | -0.031977206 | Eh |
Report data
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