GENERAL INFO
| Title: | Acequinocyl_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345301 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.359061 |
| O1 | C27 | 1.365747 |
| O2 | C18 | 1.210069 |
| O3 | C22 | 1.207987 |
| O4 | C27 | 1.190585 |
| C5 | C6 | 1.526580 |
| C5 | C7 | 1.522469 |
| C5 | H29 | 1.094419 |
| C5 | H30 | 1.094738 |
| C6 | H32 | 1.094602 |
| C6 | H31 | 1.094677 |
| C6 | C8 | 1.527040 |
| C7 | C9 | 1.525242 |
| C7 | H34 | 1.091887 |
| C7 | H33 | 1.096100 |
| C8 | H35 | 1.094507 |
| C8 | H36 | 1.094754 |
| C8 | C10 | 1.524480 |
| C9 | H37 | 1.094254 |
| C9 | H38 | 1.094237 |
| C9 | C11 | 1.529247 |
| C10 | C12 | 1.522979 |
| C10 | H39 | 1.095105 |
| C10 | H40 | 1.096186 |
| C11 | H41 | 1.092770 |
| C11 | H42 | 1.093076 |
| C11 | C13 | 1.535423 |
| C12 | H44 | 1.095803 |
| C12 | H43 | 1.095388 |
| C12 | C14 | 1.522235 |
| C13 | C15 | 1.498054 |
| C13 | H45 | 1.089699 |
| C13 | H46 | 1.092377 |
| C14 | H47 | 1.095430 |
| C14 | H48 | 1.095644 |
| C14 | C16 | 1.523010 |
| C15 | C18 | 1.487571 |
| C15 | C17 | 1.338749 |
| C16 | H50 | 1.094026 |
| C16 | H49 | 1.094168 |
| C16 | C21 | 1.521647 |
| C17 | C22 | 1.484479 |
| C18 | C19 | 1.486506 |
| C19 | C23 | 1.389528 |
| C19 | C20 | 1.393906 |
| C20 | C24 | 1.389462 |
| C20 | C22 | 1.477752 |
| C21 | H51 | 1.092036 |
| C21 | H52 | 1.091138 |
| C21 | H53 | 1.090233 |
| C23 | H54 | 1.081380 |
| C23 | C25 | 1.384410 |
| C24 | C26 | 1.384335 |
| C24 | H55 | 1.081422 |
| C25 | C26 | 1.389098 |
| C25 | H56 | 1.082111 |
| C26 | H57 | 1.081824 |
| C27 | C28 | 1.494997 |
| C28 | H60 | 1.090829 |
| C28 | H58 | 1.085624 |
| C28 | H59 | 1.089302 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87112936 | Eh |
| Nuclear Repulsion | 2770.14331610 | Eh |
| Electronic Energy | -4005.01444545 | Eh |
| One Electron Energy | -7185.75220372 | Eh |
| Two Electron Energy | 3180.73775826 | Eh |
| Potential Energy | -2464.22385634 | Eh |
| Kinetic Energy | 1229.35272698 | Eh |
| Virial Ratio | 2.00448887 | |
| Dispersion correction | -0.035241986 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.11713 | 18.15536 | 0.03823 |
| y | 8.37554 | -8.00075 | 0.37479 |
| z | 34.49148 | -34.06703 | 0.42446 |
| μ [Debye] | 1.44255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87112936 | Eh |
| Final Single Point Energy | -1234.90637134 | |
| Nuclear Repulsion | 2770.1433161 | Eh |
| Dispersion correction | -0.035241986 | Eh |
Report data
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