GENERAL INFO
| Title: | coumoxystrobin_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423128 |
| 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 | 1.358536 |
| O1 | C13 | 1.345887 |
| O2 | C18 | 1.341520 |
| O2 | C21 | 1.416756 |
| O3 | C14 | 1.202358 |
| O4 | C31 | 1.419027 |
| O4 | C29 | 1.335421 |
| O5 | C30 | 1.321625 |
| O5 | C32 | 1.420507 |
| O6 | C29 | 1.205746 |
| C7 | C9 | 1.532715 |
| C7 | H33 | 1.092319 |
| C7 | H34 | 1.089798 |
| C7 | C8 | 1.503824 |
| C8 | C10 | 1.356927 |
| C8 | C14 | 1.462175 |
| C9 | H36 | 1.095286 |
| C9 | H35 | 1.094549 |
| C9 | C12 | 1.523528 |
| C10 | C11 | 1.446106 |
| C10 | C15 | 1.497112 |
| C11 | C13 | 1.390350 |
| C11 | C16 | 1.402296 |
| C12 | H38 | 1.093311 |
| C12 | H37 | 1.092624 |
| C12 | C20 | 1.521846 |
| C13 | C17 | 1.386428 |
| C15 | H41 | 1.085390 |
| C15 | H40 | 1.091235 |
| C15 | H39 | 1.091698 |
| C16 | H42 | 1.081517 |
| C16 | C19 | 1.373777 |
| C17 | H43 | 1.078775 |
| C17 | C18 | 1.385265 |
| C18 | C19 | 1.402152 |
| C19 | H44 | 1.081529 |
| C20 | H45 | 1.090066 |
| C20 | H46 | 1.091388 |
| C20 | H47 | 1.091576 |
| C21 | H48 | 1.094808 |
| C21 | H49 | 1.090830 |
| C21 | C22 | 1.508219 |
| C22 | C23 | 1.397787 |
| C22 | C24 | 1.391019 |
| C23 | C26 | 1.482634 |
| C23 | C25 | 1.392841 |
| C24 | C27 | 1.384074 |
| C24 | H50 | 1.082654 |
| C25 | H51 | 1.082312 |
| C25 | C28 | 1.383680 |
| C26 | C30 | 1.345230 |
| C26 | C29 | 1.472580 |
| C27 | H52 | 1.082048 |
| C27 | C28 | 1.386130 |
| C28 | H53 | 1.081974 |
| C30 | H54 | 1.088701 |
| C31 | H56 | 1.090740 |
| C31 | H55 | 1.090421 |
| C31 | H57 | 1.086966 |
| C32 | H60 | 1.092593 |
| C32 | H59 | 1.092346 |
| C32 | H58 | 1.085566 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10994369 | Eh |
| Nuclear Repulsion | 3267.00420013 | Eh |
| Electronic Energy | -4726.11414382 | Eh |
| One Electron Energy | -8484.40138753 | Eh |
| Two Electron Energy | 3758.28724371 | Eh |
| Potential Energy | -2912.01416244 | Eh |
| Kinetic Energy | 1452.90421876 | Eh |
| Virial Ratio | 2.00427126 | |
| Dispersion correction | -0.032869561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.12120 | -27.82734 | 0.29386 |
| y | 1.22545 | -0.04933 | 1.17613 |
| z | -10.13705 | 10.08429 | -0.05276 |
| μ [Debye] | 3.08429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10994369 | Eh |
| Final Single Point Energy | -1459.14281325 | |
| Nuclear Repulsion | 3267.00420013 | Eh |
| Dispersion correction | -0.032869561 | Eh |
Report data
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