GENERAL INFO
| Title: | coumoxystrobin_CONF109_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423228 |
| 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 | 1.344627 |
| O1 | C14 | 1.360319 |
| O2 | C21 | 1.406706 |
| O2 | C18 | 1.340571 |
| O3 | C14 | 1.199189 |
| O4 | C29 | 1.335146 |
| O4 | C31 | 1.418619 |
| O5 | C30 | 1.326536 |
| O5 | C32 | 1.413639 |
| O6 | C29 | 1.206509 |
| C7 | H34 | 1.090633 |
| C7 | C8 | 1.501639 |
| C7 | H33 | 1.090678 |
| C7 | C9 | 1.533267 |
| C8 | C14 | 1.465560 |
| C8 | C10 | 1.356304 |
| C9 | H35 | 1.094028 |
| C9 | H36 | 1.092713 |
| C9 | C12 | 1.522945 |
| C10 | C15 | 1.497126 |
| C10 | C11 | 1.447854 |
| C11 | C16 | 1.402936 |
| C11 | C13 | 1.390919 |
| C12 | H37 | 1.094795 |
| C12 | H38 | 1.094620 |
| C12 | C20 | 1.522063 |
| C13 | C17 | 1.388589 |
| C15 | H41 | 1.084559 |
| C15 | H39 | 1.091363 |
| C15 | H40 | 1.091962 |
| C16 | H42 | 1.081493 |
| C16 | C19 | 1.372537 |
| C17 | H43 | 1.080758 |
| C17 | C18 | 1.384251 |
| C18 | C19 | 1.401543 |
| C19 | H44 | 1.081489 |
| C20 | H47 | 1.091053 |
| C20 | H45 | 1.091053 |
| C20 | H46 | 1.090293 |
| C21 | H48 | 1.091172 |
| C21 | C22 | 1.511006 |
| C21 | H49 | 1.097445 |
| C22 | C24 | 1.391856 |
| C22 | C23 | 1.398900 |
| C23 | C26 | 1.479648 |
| C23 | C25 | 1.394563 |
| C24 | H50 | 1.084577 |
| C24 | C27 | 1.383419 |
| C25 | H51 | 1.082094 |
| C25 | C28 | 1.383098 |
| C26 | C29 | 1.470155 |
| C26 | C30 | 1.342579 |
| C27 | C28 | 1.385279 |
| C27 | H52 | 1.081826 |
| C28 | H53 | 1.081790 |
| C30 | H54 | 1.087730 |
| C31 | H55 | 1.086999 |
| C31 | H56 | 1.090361 |
| C31 | H57 | 1.090691 |
| C32 | H60 | 1.093504 |
| C32 | H59 | 1.092855 |
| C32 | H58 | 1.087431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10307069 | Eh |
| Nuclear Repulsion | 3392.46059524 | Eh |
| Electronic Energy | -4851.56366592 | Eh |
| One Electron Energy | -8734.98734786 | Eh |
| Two Electron Energy | 3883.42368194 | Eh |
| Potential Energy | -2912.03547303 | Eh |
| Kinetic Energy | 1452.93240234 | Eh |
| Virial Ratio | 2.00424704 | |
| Dispersion correction | -0.037498551 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.39139 | -24.60213 | -0.21074 |
| y | -16.61206 | 16.33237 | -0.27969 |
| z | 5.91349 | -4.89042 | 1.02307 |
| μ [Debye] | 2.74855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10307069 | Eh |
| Final Single Point Energy | -1459.14056924 | |
| Nuclear Repulsion | 3392.46059524 | Eh |
| Dispersion correction | -0.037498551 | Eh |
Report data
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