GENERAL INFO
| Title: | coumoxystrobin_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423153 |
| 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 | 1.358720 |
| O1 | C13 | 1.346496 |
| O2 | C18 | 1.341520 |
| O2 | C21 | 1.416612 |
| O3 | C14 | 1.202161 |
| O4 | C29 | 1.335616 |
| O4 | C31 | 1.418553 |
| O5 | C30 | 1.321538 |
| O5 | C32 | 1.419980 |
| O6 | C29 | 1.205798 |
| C7 | H34 | 1.091572 |
| C7 | C8 | 1.501035 |
| C7 | H33 | 1.091048 |
| C7 | C9 | 1.529295 |
| C8 | C10 | 1.356548 |
| C8 | C14 | 1.461692 |
| C9 | H36 | 1.095244 |
| C9 | C12 | 1.522674 |
| C9 | H35 | 1.093411 |
| C10 | C11 | 1.446554 |
| C10 | C15 | 1.496829 |
| C11 | C16 | 1.402500 |
| C11 | C13 | 1.390296 |
| C12 | C20 | 1.521743 |
| C12 | H37 | 1.093764 |
| C12 | H38 | 1.094550 |
| C13 | C17 | 1.386871 |
| C15 | H39 | 1.091252 |
| C15 | H41 | 1.091612 |
| C15 | H40 | 1.085221 |
| C16 | H42 | 1.081478 |
| C16 | C19 | 1.373432 |
| C17 | H43 | 1.079020 |
| C17 | C18 | 1.385256 |
| C18 | C19 | 1.402233 |
| C19 | H44 | 1.081529 |
| C20 | H47 | 1.091281 |
| C20 | H45 | 1.090100 |
| C20 | H46 | 1.090981 |
| C21 | H49 | 1.090893 |
| C21 | H48 | 1.094680 |
| C21 | C22 | 1.507784 |
| C22 | C24 | 1.390907 |
| C22 | C23 | 1.397912 |
| C23 | C26 | 1.482721 |
| C23 | C25 | 1.393117 |
| C24 | C27 | 1.384092 |
| C24 | H50 | 1.082582 |
| C25 | H51 | 1.082292 |
| C25 | C28 | 1.383563 |
| C26 | C29 | 1.472256 |
| C26 | C30 | 1.345175 |
| C27 | C28 | 1.386226 |
| C27 | H52 | 1.082029 |
| C28 | H53 | 1.081936 |
| C30 | H54 | 1.088684 |
| C31 | H55 | 1.086797 |
| C31 | H57 | 1.090737 |
| C31 | H56 | 1.090263 |
| C32 | H59 | 1.091560 |
| C32 | H60 | 1.092036 |
| C32 | H58 | 1.085163 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11141632 | Eh |
| Nuclear Repulsion | 3222.86720876 | Eh |
| Electronic Energy | -4681.97862507 | Eh |
| One Electron Energy | -8396.06691665 | Eh |
| Two Electron Energy | 3714.08829158 | Eh |
| Potential Energy | -2912.02344560 | Eh |
| Kinetic Energy | 1452.91202928 | Eh |
| Virial Ratio | 2.00426687 | |
| Dispersion correction | -0.031906254 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.39663 | -34.09544 | 0.30118 |
| y | -4.60801 | 5.78284 | 1.17483 |
| z | 4.93624 | -4.73972 | 0.19653 |
| μ [Debye] | 3.12296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11141632 | Eh |
| Final Single Point Energy | -1459.14332257 | |
| Nuclear Repulsion | 3222.86720876 | Eh |
| Dispersion correction | -0.031906254 | Eh |
Report data
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