GENERAL INFO
| Title: | Acequinocyl_CONF215_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345372 |
| 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 | 1.362001 |
| O1 | C27 | 1.361465 |
| O2 | C18 | 1.209728 |
| O3 | C22 | 1.207815 |
| O4 | C27 | 1.192462 |
| C5 | H29 | 1.095737 |
| C5 | C7 | 1.523588 |
| C5 | H30 | 1.095136 |
| C5 | C6 | 1.523935 |
| C6 | C8 | 1.522661 |
| C6 | H31 | 1.095926 |
| C6 | H32 | 1.095214 |
| C7 | H34 | 1.091645 |
| C7 | H33 | 1.094250 |
| C7 | C9 | 1.531954 |
| C8 | H35 | 1.094627 |
| C8 | H36 | 1.095540 |
| C8 | C10 | 1.524605 |
| C9 | H37 | 1.092968 |
| C9 | H38 | 1.093741 |
| C9 | C11 | 1.530874 |
| C10 | C12 | 1.526178 |
| C10 | H39 | 1.094196 |
| C10 | H40 | 1.095960 |
| C11 | H41 | 1.092648 |
| C11 | C13 | 1.541568 |
| C11 | H42 | 1.093210 |
| C12 | C14 | 1.524477 |
| C12 | H44 | 1.095399 |
| C12 | H43 | 1.094397 |
| C13 | H45 | 1.090275 |
| C13 | H46 | 1.090705 |
| C13 | C15 | 1.496320 |
| C14 | H47 | 1.096693 |
| C14 | C16 | 1.523492 |
| C14 | H48 | 1.094876 |
| C15 | C18 | 1.489401 |
| C15 | C17 | 1.338205 |
| C16 | H50 | 1.093969 |
| C16 | C21 | 1.521882 |
| C16 | H49 | 1.094117 |
| C17 | C22 | 1.484389 |
| C18 | C19 | 1.483921 |
| C19 | C23 | 1.388991 |
| C19 | C20 | 1.393340 |
| C20 | C22 | 1.478175 |
| C20 | C24 | 1.389215 |
| C21 | H51 | 1.091519 |
| C21 | H53 | 1.090108 |
| C21 | H52 | 1.091376 |
| C23 | C25 | 1.384695 |
| C23 | H54 | 1.081390 |
| C24 | C26 | 1.384620 |
| C24 | H55 | 1.081493 |
| C25 | H56 | 1.081771 |
| C25 | C26 | 1.389174 |
| C26 | H57 | 1.081901 |
| C27 | C28 | 1.495189 |
| C28 | H59 | 1.085868 |
| C28 | H58 | 1.088758 |
| C28 | H60 | 1.091116 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86935283 | Eh |
| Nuclear Repulsion | 2742.29476652 | Eh |
| Electronic Energy | -3977.16411935 | Eh |
| One Electron Energy | -7130.22603193 | Eh |
| Two Electron Energy | 3153.06191258 | Eh |
| Potential Energy | -2464.21799827 | Eh |
| Kinetic Energy | 1229.34864544 | Eh |
| Virial Ratio | 2.00449076 | |
| Dispersion correction | -0.035527222 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.12018 | 32.13905 | 0.01887 |
| y | -3.12212 | 3.20242 | 0.08030 |
| z | 32.32623 | -32.37906 | -0.05283 |
| μ [Debye] | 0.24897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86935283 | Eh |
| Final Single Point Energy | -1234.90488005 | |
| Nuclear Repulsion | 2742.29476652 | Eh |
| Dispersion correction | -0.035527222 | Eh |
Report data
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