GENERAL INFO
| Title: | coumoxystrobin_CONF278_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423144 |
| 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 | C13 | 1.345938 |
| O1 | C14 | 1.357015 |
| O2 | C18 | 1.341737 |
| O2 | C21 | 1.416619 |
| O3 | C14 | 1.202531 |
| O4 | C31 | 1.418899 |
| O4 | C29 | 1.335400 |
| O5 | C30 | 1.321593 |
| O5 | C32 | 1.420058 |
| O6 | C29 | 1.205697 |
| C7 | H33 | 1.090211 |
| C7 | H34 | 1.091940 |
| C7 | C8 | 1.501369 |
| C7 | C9 | 1.534267 |
| C8 | C14 | 1.462892 |
| C8 | C10 | 1.357348 |
| C9 | H36 | 1.093111 |
| C9 | C12 | 1.530541 |
| C9 | H35 | 1.092120 |
| C10 | C11 | 1.447851 |
| C10 | C15 | 1.497148 |
| C11 | C13 | 1.390403 |
| C11 | C16 | 1.402661 |
| C12 | H38 | 1.092973 |
| C12 | C20 | 1.524926 |
| C12 | H37 | 1.095026 |
| C13 | C17 | 1.386417 |
| C15 | H41 | 1.084436 |
| C15 | H40 | 1.091151 |
| C15 | H39 | 1.091955 |
| C16 | H42 | 1.081315 |
| C16 | C19 | 1.373655 |
| C17 | H43 | 1.078816 |
| C17 | C18 | 1.384959 |
| C18 | C19 | 1.401990 |
| C19 | H44 | 1.081527 |
| C20 | H46 | 1.090698 |
| C20 | H47 | 1.088583 |
| C20 | H45 | 1.091146 |
| C21 | H48 | 1.094917 |
| C21 | H49 | 1.090738 |
| C21 | C22 | 1.508201 |
| C22 | C23 | 1.397623 |
| C22 | C24 | 1.390956 |
| C23 | C26 | 1.482396 |
| C23 | C25 | 1.392979 |
| C24 | C27 | 1.383997 |
| C24 | H50 | 1.082586 |
| C25 | H51 | 1.082329 |
| C25 | C28 | 1.383626 |
| C26 | C30 | 1.345209 |
| C26 | C29 | 1.472755 |
| C27 | H52 | 1.081996 |
| C27 | C28 | 1.386111 |
| C28 | H53 | 1.081942 |
| C30 | H54 | 1.088774 |
| C31 | H55 | 1.090634 |
| C31 | H57 | 1.090333 |
| C31 | H56 | 1.086850 |
| C32 | H59 | 1.091943 |
| C32 | H58 | 1.092269 |
| C32 | H60 | 1.085661 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10623505 | Eh |
| Nuclear Repulsion | 3292.87730469 | Eh |
| Electronic Energy | -4751.98353974 | Eh |
| One Electron Energy | -8536.13950771 | Eh |
| Two Electron Energy | 3784.15596797 | Eh |
| Potential Energy | -2912.01526151 | Eh |
| Kinetic Energy | 1452.90902646 | Eh |
| Virial Ratio | 2.00426538 | |
| Dispersion correction | -0.034144979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.66718 | -25.33599 | 0.33119 |
| y | 3.70920 | -2.54402 | 1.16518 |
| z | -9.10368 | 9.04509 | -0.05859 |
| μ [Debye] | 3.08256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10623505 | Eh |
| Final Single Point Energy | -1459.14038003 | |
| Nuclear Repulsion | 3292.87730469 | Eh |
| Dispersion correction | -0.034144979 | Eh |
Report data
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