GENERAL INFO
| Title: | coumoxystrobin_CONF33_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423137 |
| 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 | 1.358396 |
| O1 | C13 | 1.346149 |
| O2 | C18 | 1.341837 |
| O2 | C21 | 1.416438 |
| O3 | C14 | 1.202089 |
| O4 | C31 | 1.419522 |
| O4 | C29 | 1.335251 |
| O5 | C30 | 1.322458 |
| O5 | C32 | 1.419979 |
| O6 | C29 | 1.205546 |
| C7 | C8 | 1.501318 |
| C7 | H34 | 1.091308 |
| C7 | C9 | 1.529492 |
| C7 | H33 | 1.091571 |
| C8 | C10 | 1.356610 |
| C8 | C14 | 1.461788 |
| C9 | H36 | 1.093147 |
| C9 | C12 | 1.523213 |
| C9 | H35 | 1.095104 |
| C10 | C11 | 1.447084 |
| C10 | C15 | 1.497083 |
| C11 | C13 | 1.390297 |
| C11 | C16 | 1.402546 |
| C12 | H38 | 1.093823 |
| C12 | C20 | 1.521725 |
| C12 | H37 | 1.094586 |
| C13 | C17 | 1.387032 |
| C15 | H40 | 1.091710 |
| C15 | H39 | 1.091158 |
| C15 | H41 | 1.085296 |
| C16 | H42 | 1.081487 |
| C16 | C19 | 1.373641 |
| C17 | H43 | 1.079085 |
| C17 | C18 | 1.384987 |
| C18 | C19 | 1.402417 |
| C19 | H44 | 1.081528 |
| C20 | H46 | 1.090999 |
| C20 | H47 | 1.090120 |
| C20 | H45 | 1.091218 |
| C21 | H48 | 1.094982 |
| C21 | H49 | 1.090931 |
| C21 | C22 | 1.507989 |
| C22 | C23 | 1.397530 |
| C22 | C24 | 1.390976 |
| C23 | C26 | 1.483054 |
| C23 | C25 | 1.392885 |
| C24 | H50 | 1.082569 |
| C24 | C27 | 1.383983 |
| C25 | H51 | 1.082310 |
| C25 | C28 | 1.383671 |
| C26 | C30 | 1.344680 |
| C26 | C29 | 1.472739 |
| C27 | C28 | 1.386170 |
| C27 | H52 | 1.082013 |
| C28 | H53 | 1.081941 |
| C30 | H54 | 1.088753 |
| C31 | H55 | 1.090568 |
| C31 | H57 | 1.090368 |
| C31 | H56 | 1.086819 |
| C32 | H58 | 1.092344 |
| C32 | H60 | 1.091299 |
| C32 | H59 | 1.085112 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11140750 | Eh |
| Nuclear Repulsion | 3221.76571465 | Eh |
| Electronic Energy | -4680.87712214 | Eh |
| One Electron Energy | -8393.88021604 | Eh |
| Two Electron Energy | 3713.00309390 | Eh |
| Potential Energy | -2912.01569701 | Eh |
| Kinetic Energy | 1452.90428951 | Eh |
| Virial Ratio | 2.00427221 | |
| Dispersion correction | -0.031876830 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.01632 | -33.68688 | 0.32944 |
| y | -0.82947 | 2.02935 | 1.19988 |
| z | -6.58402 | 6.68421 | 0.10019 |
| μ [Debye] | 3.17296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1114075 | Eh |
| Final Single Point Energy | -1459.14328433 | |
| Nuclear Repulsion | 3221.76571465 | Eh |
| Dispersion correction | -0.031876830 | Eh |
Report data
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