GENERAL INFO
| Title: | coumoxystrobin_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423140 |
| 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 | 1.357706 |
| O1 | C13 | 1.345932 |
| O2 | C18 | 1.341874 |
| O2 | C21 | 1.416545 |
| O3 | C14 | 1.202433 |
| O4 | C31 | 1.419104 |
| O4 | C29 | 1.335411 |
| O5 | C30 | 1.321890 |
| O5 | C32 | 1.419810 |
| O6 | C29 | 1.205752 |
| C7 | C8 | 1.501174 |
| C7 | H34 | 1.091286 |
| C7 | C9 | 1.529579 |
| C7 | H33 | 1.091652 |
| C8 | C10 | 1.356644 |
| C8 | C14 | 1.461397 |
| C9 | H36 | 1.093237 |
| C9 | C12 | 1.523096 |
| C9 | H35 | 1.095144 |
| C10 | C11 | 1.446911 |
| C10 | C15 | 1.497009 |
| C11 | C13 | 1.390279 |
| C11 | C16 | 1.402593 |
| C12 | H38 | 1.093829 |
| C12 | C20 | 1.521699 |
| C12 | H37 | 1.094568 |
| C13 | C17 | 1.386786 |
| C15 | H40 | 1.091672 |
| C15 | H39 | 1.091198 |
| C15 | H41 | 1.085322 |
| C16 | H42 | 1.081507 |
| C16 | C19 | 1.373690 |
| C17 | H43 | 1.078883 |
| C17 | C18 | 1.384807 |
| C18 | C19 | 1.402476 |
| C19 | H44 | 1.081538 |
| C20 | H47 | 1.090107 |
| C20 | H46 | 1.091010 |
| C20 | H45 | 1.091224 |
| C21 | H48 | 1.094942 |
| C21 | H49 | 1.090881 |
| C21 | C22 | 1.508004 |
| C22 | C23 | 1.397522 |
| C22 | C24 | 1.391034 |
| C23 | C26 | 1.482813 |
| C23 | C25 | 1.393057 |
| C24 | C27 | 1.383915 |
| C24 | H50 | 1.082587 |
| C25 | H51 | 1.082348 |
| C25 | C28 | 1.383575 |
| C26 | C30 | 1.344972 |
| C26 | C29 | 1.472534 |
| C27 | H52 | 1.082025 |
| C27 | C28 | 1.386266 |
| C28 | H53 | 1.081942 |
| C30 | H54 | 1.088714 |
| C31 | H57 | 1.090677 |
| C31 | H56 | 1.090307 |
| C31 | H55 | 1.086833 |
| C32 | H58 | 1.091914 |
| C32 | H60 | 1.092028 |
| C32 | H59 | 1.085327 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11146283 | Eh |
| Nuclear Repulsion | 3223.65741213 | Eh |
| Electronic Energy | -4682.76887496 | Eh |
| One Electron Energy | -8397.67601390 | Eh |
| Two Electron Energy | 3714.90713894 | Eh |
| Potential Energy | -2912.01843889 | Eh |
| Kinetic Energy | 1452.90697606 | Eh |
| Virial Ratio | 2.00427040 | |
| Dispersion correction | -0.031819383 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.80347 | -33.47952 | 0.32396 |
| y | -0.81605 | 2.00150 | 1.18545 |
| z | -6.97747 | 7.04460 | 0.06713 |
| μ [Debye] | 3.12832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11146283 | Eh |
| Final Single Point Energy | -1459.14328222 | |
| Nuclear Repulsion | 3223.65741213 | Eh |
| Dispersion correction | -0.031819383 | Eh |
Report data
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