GENERAL INFO
| Title: | coumoxystrobin_CONF395_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423130 |
| 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 | 1.358194 |
| O1 | C13 | 1.346822 |
| O2 | C21 | 1.417862 |
| O2 | C18 | 1.340207 |
| O3 | C14 | 1.202432 |
| O4 | C29 | 1.338278 |
| O4 | C31 | 1.419154 |
| O5 | C32 | 1.419288 |
| O5 | C30 | 1.324046 |
| O6 | C29 | 1.204291 |
| C7 | H34 | 1.090122 |
| C7 | C8 | 1.503027 |
| C7 | H33 | 1.091107 |
| C7 | C9 | 1.535584 |
| C8 | C14 | 1.464068 |
| C8 | C10 | 1.357771 |
| C9 | H35 | 1.094357 |
| C9 | C12 | 1.525628 |
| C9 | H36 | 1.091016 |
| C10 | C15 | 1.496439 |
| C10 | C11 | 1.447904 |
| C11 | C16 | 1.402460 |
| C11 | C13 | 1.390123 |
| C12 | H38 | 1.092866 |
| C12 | H37 | 1.094371 |
| C12 | C20 | 1.522953 |
| C13 | C17 | 1.386714 |
| C15 | H39 | 1.091120 |
| C15 | H41 | 1.084100 |
| C15 | H40 | 1.091731 |
| C16 | H42 | 1.081349 |
| C16 | C19 | 1.373397 |
| C17 | H43 | 1.079058 |
| C17 | C18 | 1.385898 |
| C18 | C19 | 1.402498 |
| C19 | H44 | 1.081501 |
| C20 | H46 | 1.090941 |
| C20 | H45 | 1.090332 |
| C20 | H47 | 1.091265 |
| C21 | H49 | 1.094447 |
| C21 | H48 | 1.090045 |
| C21 | C22 | 1.507517 |
| C22 | C24 | 1.390916 |
| C22 | C23 | 1.396996 |
| C23 | C25 | 1.392361 |
| C23 | C26 | 1.482722 |
| C24 | H50 | 1.082441 |
| C24 | C27 | 1.384097 |
| C25 | H51 | 1.082311 |
| C25 | C28 | 1.383630 |
| C26 | C29 | 1.470455 |
| C26 | C30 | 1.345135 |
| C27 | H52 | 1.082046 |
| C27 | C28 | 1.385977 |
| C28 | H53 | 1.081948 |
| C30 | H54 | 1.087508 |
| C31 | H57 | 1.090179 |
| C31 | H56 | 1.087014 |
| C31 | H55 | 1.090605 |
| C32 | H60 | 1.091999 |
| C32 | H59 | 1.092775 |
| C32 | H58 | 1.085571 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10843504 | Eh |
| Nuclear Repulsion | 3251.84918866 | Eh |
| Electronic Energy | -4710.95762370 | Eh |
| One Electron Energy | -8454.18395836 | Eh |
| Two Electron Energy | 3743.22633466 | Eh |
| Potential Energy | -2912.00617525 | Eh |
| Kinetic Energy | 1452.89774021 | Eh |
| Virial Ratio | 2.00427470 | |
| Dispersion correction | -0.033080670 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.85354 | -32.29039 | 0.56315 |
| y | -2.31936 | 2.54029 | 0.22093 |
| z | 1.78254 | -2.33585 | -0.55331 |
| μ [Debye] | 2.08380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10843504 | Eh |
| Final Single Point Energy | -1459.14151571 | |
| Nuclear Repulsion | 3251.84918866 | Eh |
| Dispersion correction | -0.033080670 | Eh |
Report data
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