GENERAL INFO
| Title: | coumoxystrobin_CONF90_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423096 |
| 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 | 1.359143 |
| O1 | C13 | 1.346511 |
| O2 | C18 | 1.341727 |
| O2 | C21 | 1.416242 |
| O3 | C14 | 1.201990 |
| O4 | C29 | 1.335812 |
| O4 | C31 | 1.418385 |
| O5 | C30 | 1.321938 |
| O5 | C32 | 1.420290 |
| O6 | C29 | 1.205744 |
| C7 | H34 | 1.090310 |
| C7 | C9 | 1.530562 |
| C7 | H33 | 1.092183 |
| C7 | C8 | 1.501392 |
| C8 | C10 | 1.356526 |
| C8 | C14 | 1.461714 |
| C9 | H36 | 1.093321 |
| C9 | C12 | 1.525688 |
| C9 | H35 | 1.094187 |
| C10 | C11 | 1.446805 |
| C10 | C15 | 1.497222 |
| C11 | C13 | 1.390490 |
| C11 | C16 | 1.402220 |
| C12 | H38 | 1.094813 |
| C12 | C20 | 1.523155 |
| C12 | H37 | 1.093009 |
| C13 | C17 | 1.387112 |
| C15 | H41 | 1.091791 |
| C15 | H39 | 1.085309 |
| C15 | H40 | 1.091159 |
| C16 | H42 | 1.081465 |
| C16 | C19 | 1.373605 |
| C17 | H43 | 1.079338 |
| C17 | C18 | 1.385574 |
| C18 | C19 | 1.402070 |
| C19 | H44 | 1.081510 |
| C20 | H46 | 1.090250 |
| C20 | H45 | 1.091103 |
| C20 | H47 | 1.090160 |
| C21 | H48 | 1.094767 |
| C21 | H49 | 1.090993 |
| C21 | C22 | 1.507933 |
| C22 | C24 | 1.390754 |
| C22 | C23 | 1.398001 |
| C23 | C26 | 1.482085 |
| C23 | C25 | 1.392766 |
| C24 | H50 | 1.082616 |
| C24 | C27 | 1.384155 |
| C25 | H51 | 1.082281 |
| C25 | C28 | 1.383683 |
| C26 | C30 | 1.344967 |
| C26 | C29 | 1.472133 |
| C27 | H52 | 1.082043 |
| C27 | C28 | 1.386176 |
| C28 | H53 | 1.081935 |
| C30 | H54 | 1.088675 |
| C31 | H57 | 1.090860 |
| C31 | H56 | 1.090305 |
| C31 | H55 | 1.086769 |
| C32 | H58 | 1.091151 |
| C32 | H59 | 1.092276 |
| C32 | H60 | 1.085204 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11012302 | Eh |
| Nuclear Repulsion | 3228.74927524 | Eh |
| Electronic Energy | -4687.85939826 | Eh |
| One Electron Energy | -8407.85761355 | Eh |
| Two Electron Energy | 3719.99821529 | Eh |
| Potential Energy | -2912.01570417 | Eh |
| Kinetic Energy | 1452.90558114 | Eh |
| Virial Ratio | 2.00427044 | |
| Dispersion correction | -0.032280325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.79137 | -33.47102 | 0.32035 |
| y | -2.93041 | 4.12578 | 1.19537 |
| z | -3.26649 | 3.34006 | 0.07357 |
| μ [Debye] | 3.15116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11012302 | Eh |
| Final Single Point Energy | -1459.14240335 | |
| Nuclear Repulsion | 3228.74927524 | Eh |
| Dispersion correction | -0.032280325 | Eh |
Report data
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