GENERAL INFO
| Title: | coumoxystrobin_CONF200_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423187 |
| 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 | 1.357581 |
| O1 | C13 | 1.345860 |
| O2 | C18 | 1.341984 |
| O2 | C21 | 1.416731 |
| O3 | C14 | 1.202437 |
| O4 | C29 | 1.335361 |
| O4 | C31 | 1.419105 |
| O5 | C30 | 1.321890 |
| O5 | C32 | 1.420707 |
| O6 | C29 | 1.205718 |
| C7 | H33 | 1.090082 |
| C7 | H34 | 1.091276 |
| C7 | C8 | 1.503277 |
| C7 | C9 | 1.535143 |
| C8 | C14 | 1.463987 |
| C8 | C10 | 1.357912 |
| C9 | H36 | 1.094247 |
| C9 | C12 | 1.525932 |
| C9 | H35 | 1.091014 |
| C10 | C11 | 1.448397 |
| C10 | C15 | 1.496685 |
| C11 | C16 | 1.402662 |
| C11 | C13 | 1.389854 |
| C12 | H37 | 1.092697 |
| C12 | H38 | 1.094303 |
| C12 | C20 | 1.523138 |
| C13 | C17 | 1.386470 |
| C15 | H39 | 1.084034 |
| C15 | H41 | 1.091373 |
| C15 | H40 | 1.091527 |
| C16 | H42 | 1.081376 |
| C16 | C19 | 1.373859 |
| C17 | H43 | 1.078718 |
| C17 | C18 | 1.384919 |
| C18 | C19 | 1.402133 |
| C19 | H44 | 1.081572 |
| C20 | H46 | 1.091190 |
| C20 | H47 | 1.090987 |
| C20 | H45 | 1.090247 |
| C21 | H48 | 1.094921 |
| C21 | H49 | 1.090851 |
| C21 | C22 | 1.508010 |
| C22 | C23 | 1.397737 |
| C22 | C24 | 1.390942 |
| C23 | C26 | 1.482629 |
| C23 | C25 | 1.393029 |
| C24 | C27 | 1.383955 |
| C24 | H50 | 1.082588 |
| C25 | H51 | 1.082402 |
| C25 | C28 | 1.383683 |
| C26 | C30 | 1.344980 |
| C26 | C29 | 1.472759 |
| C27 | H52 | 1.082016 |
| C27 | C28 | 1.386243 |
| C28 | H53 | 1.081989 |
| C30 | H54 | 1.088689 |
| C31 | H57 | 1.090666 |
| C31 | H56 | 1.090286 |
| C31 | H55 | 1.086941 |
| C32 | H60 | 1.091778 |
| C32 | H58 | 1.091986 |
| C32 | H59 | 1.084949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10885945 | Eh |
| Nuclear Repulsion | 3262.16310162 | Eh |
| Electronic Energy | -4721.27196107 | Eh |
| One Electron Energy | -8474.62852549 | Eh |
| Two Electron Energy | 3753.35656442 | Eh |
| Potential Energy | -2912.01145305 | Eh |
| Kinetic Energy | 1452.90259360 | Eh |
| Virial Ratio | 2.00427163 | |
| Dispersion correction | -0.033429961 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.14658 | -30.80076 | 0.34582 |
| y | 4.09904 | -2.91451 | 1.18453 |
| z | -6.20441 | 6.21052 | 0.00611 |
| μ [Debye] | 3.13655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10885945 | Eh |
| Final Single Point Energy | -1459.14228941 | |
| Nuclear Repulsion | 3262.16310162 | Eh |
| Dispersion correction | -0.033429961 | Eh |
Report data
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