GENERAL INFO
| Title: | Spiromesifen_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346959 |
| 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 | 1.341175 |
| O1 | C5 | 1.434346 |
| O2 | C16 | 1.361942 |
| O2 | C10 | 1.353937 |
| O3 | C12 | 1.205915 |
| O4 | C16 | 1.199546 |
| C5 | C6 | 1.544851 |
| C5 | C10 | 1.494515 |
| C5 | C7 | 1.546095 |
| C6 | C8 | 1.524631 |
| C6 | H28 | 1.088690 |
| C6 | H29 | 1.091625 |
| C7 | H30 | 1.089694 |
| C7 | H31 | 1.091624 |
| C7 | C9 | 1.526052 |
| C8 | H32 | 1.093175 |
| C8 | H33 | 1.089889 |
| C8 | C9 | 1.524013 |
| C9 | H35 | 1.089808 |
| C9 | H34 | 1.092858 |
| C10 | C11 | 1.330528 |
| C11 | C12 | 1.466656 |
| C11 | C13 | 1.469402 |
| C13 | C17 | 1.400086 |
| C13 | C18 | 1.398933 |
| C14 | C21 | 1.527440 |
| C14 | C19 | 1.526675 |
| C14 | C20 | 1.528136 |
| C14 | C15 | 1.548590 |
| C15 | H36 | 1.090481 |
| C15 | C16 | 1.494923 |
| C15 | H37 | 1.093088 |
| C17 | C22 | 1.389948 |
| C17 | C25 | 1.500266 |
| C18 | C26 | 1.500229 |
| C18 | C23 | 1.391135 |
| C19 | H40 | 1.091677 |
| C19 | H38 | 1.092363 |
| C19 | H39 | 1.091701 |
| C20 | H43 | 1.091989 |
| C20 | H42 | 1.091887 |
| C20 | H41 | 1.091635 |
| C21 | H45 | 1.091501 |
| C21 | H46 | 1.091722 |
| C21 | H44 | 1.089900 |
| C22 | H47 | 1.084579 |
| C22 | C24 | 1.391604 |
| C23 | C24 | 1.390062 |
| C23 | H48 | 1.084451 |
| C24 | C27 | 1.499471 |
| C25 | H49 | 1.088923 |
| C25 | H50 | 1.089869 |
| C25 | H51 | 1.091365 |
| C26 | H52 | 1.089121 |
| C26 | H54 | 1.091477 |
| C26 | H53 | 1.091398 |
| C27 | H55 | 1.089344 |
| C27 | H57 | 1.092021 |
| C27 | H56 | 1.090007 |
Solvation input
| CPCM Dielectric | -0.03819808Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.58896792 | Eh |
| Nuclear Repulsion | 2718.00311001 | Eh |
| Electronic Energy | -3913.59207792 | Eh |
| One Electron Energy | -7030.06251609 | Eh |
| Two Electron Energy | 3116.47043817 | Eh |
| Potential Energy | -2385.79332823 | Eh |
| Kinetic Energy | 1190.20436032 | Eh |
| Virial Ratio | 2.00452410 | |
| Dispersion correction | -0.035742913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.30342 | -14.00178 | 0.30164 |
| y | 21.95142 | -18.55558 | 3.39584 |
| z | -4.48874 | 3.00254 | -1.48620 |
| μ [Debye] | 9.45314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.58896792 | Eh |
| Final Single Point Energy | -1195.62471083 | |
| CPCM Dielectric | -0.03819808 | Eh |
| Nuclear Repulsion | 2718.00311001 | Eh |
| Dispersion correction | -0.035742913 | Eh |
Report data
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