GENERAL INFO
| Title: | Spiromesifen_CONF33_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346984 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H30O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.354522 |
| O1 | C5 | 1.423108 |
| O2 | C10 | 1.348376 |
| O2 | C16 | 1.377163 |
| O3 | C12 | 1.193112 |
| O4 | C16 | 1.189066 |
| C5 | C10 | 1.489592 |
| C5 | C7 | 1.528793 |
| C5 | C6 | 1.527480 |
| C6 | H28 | 1.093027 |
| C6 | C8 | 1.530148 |
| C6 | H29 | 1.090161 |
| C7 | H31 | 1.091967 |
| C7 | C9 | 1.538809 |
| C7 | H30 | 1.090293 |
| C8 | H32 | 1.089679 |
| C8 | C9 | 1.545624 |
| C8 | H33 | 1.089840 |
| C9 | H35 | 1.089904 |
| C9 | H34 | 1.089131 |
| C10 | C11 | 1.330683 |
| C11 | C13 | 1.468800 |
| C11 | C12 | 1.476952 |
| C13 | C18 | 1.397385 |
| C13 | C17 | 1.400888 |
| C14 | C20 | 1.529008 |
| C14 | C21 | 1.530107 |
| C14 | C19 | 1.531988 |
| C14 | C15 | 1.534150 |
| C15 | H36 | 1.095032 |
| C15 | C16 | 1.500782 |
| C15 | H37 | 1.097055 |
| C17 | C22 | 1.386361 |
| C17 | C25 | 1.499270 |
| C18 | C26 | 1.503054 |
| C18 | C23 | 1.391858 |
| C19 | H39 | 1.091026 |
| C19 | H38 | 1.092198 |
| C19 | H40 | 1.092411 |
| C20 | H42 | 1.091532 |
| C20 | H43 | 1.092680 |
| C20 | H41 | 1.087928 |
| C21 | H46 | 1.088705 |
| C21 | H45 | 1.091671 |
| C21 | H44 | 1.092237 |
| C22 | H47 | 1.084671 |
| C22 | C24 | 1.390592 |
| C23 | H48 | 1.084545 |
| C23 | C24 | 1.386146 |
| C24 | C27 | 1.500378 |
| C25 | H51 | 1.089953 |
| C25 | H49 | 1.090595 |
| C25 | H50 | 1.089060 |
| C26 | H53 | 1.089275 |
| C26 | H52 | 1.091824 |
| C26 | H54 | 1.090043 |
| C27 | H57 | 1.090946 |
| C27 | H55 | 1.091107 |
| C27 | H56 | 1.089255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57583081 | Eh |
| Nuclear Repulsion | 2708.55658977 | Eh |
| Electronic Energy | -3904.13242058 | Eh |
| One Electron Energy | -7010.85711508 | Eh |
| Two Electron Energy | 3106.72469450 | Eh |
| Potential Energy | -2385.83141173 | Eh |
| Kinetic Energy | 1190.25558092 | Eh |
| Virial Ratio | 2.00446984 | |
| Dispersion correction | -0.035225416 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.47231 | -14.08773 | 0.38458 |
| y | 21.67786 | -19.65411 | 2.02376 |
| z | -3.17542 | 2.28707 | -0.88835 |
| μ [Debye] | 5.70216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57583081 | Eh |
| Final Single Point Energy | -1195.61105623 | |
| Nuclear Repulsion | 2708.55658977 | Eh |
| Dispersion correction | -0.035225416 | Eh |
Report data
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