GENERAL INFO
| Title: | Cyphenothrin_RR_CONF384_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420494 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346099 |
| O1 | C15 | 1.424380 |
| O2 | C11 | 1.204964 |
| O3 | C23 | 1.376306 |
| O3 | C20 | 1.359578 |
| N4 | C17 | 1.148206 |
| C5 | C6 | 1.498065 |
| C5 | C7 | 1.520801 |
| C5 | C8 | 1.509860 |
| C5 | C9 | 1.509827 |
| C6 | H29 | 1.084902 |
| C6 | C10 | 1.476044 |
| C6 | C7 | 1.521359 |
| C7 | H30 | 1.084452 |
| C7 | C11 | 1.468343 |
| C8 | H31 | 1.092733 |
| C8 | H33 | 1.087658 |
| C8 | H32 | 1.093212 |
| C9 | H34 | 1.091646 |
| C9 | H35 | 1.091992 |
| C9 | H36 | 1.089152 |
| C10 | C12 | 1.337229 |
| C10 | H37 | 1.086023 |
| C12 | C14 | 1.500045 |
| C12 | C13 | 1.498103 |
| C13 | H40 | 1.093405 |
| C13 | H38 | 1.088376 |
| C13 | H39 | 1.093282 |
| C14 | H41 | 1.093532 |
| C14 | H43 | 1.090234 |
| C14 | H42 | 1.093511 |
| C15 | C17 | 1.464659 |
| C15 | C16 | 1.508945 |
| C15 | H44 | 1.094515 |
| C16 | C19 | 1.385266 |
| C16 | C18 | 1.392710 |
| C18 | H45 | 1.083761 |
| C18 | C20 | 1.386710 |
| C19 | H46 | 1.082194 |
| C19 | C21 | 1.389848 |
| C20 | C22 | 1.393500 |
| C21 | H47 | 1.082188 |
| C21 | C22 | 1.382625 |
| C22 | H48 | 1.082925 |
| C23 | C24 | 1.385770 |
| C23 | C25 | 1.387238 |
| C24 | H49 | 1.083081 |
| C24 | C26 | 1.388591 |
| C25 | H50 | 1.083239 |
| C25 | C27 | 1.387622 |
| C26 | C28 | 1.388250 |
| C26 | H51 | 1.082442 |
| C27 | C28 | 1.389074 |
| C27 | H52 | 1.082516 |
| C28 | H53 | 1.082292 |
Solvation input
| CPCM Dielectric | -0.02968573Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10776017 | Eh |
| Nuclear Repulsion | 2457.76407985 | Eh |
| Electronic Energy | -3667.87184002 | Eh |
| One Electron Energy | -6527.18809154 | Eh |
| Two Electron Energy | 2859.31625153 | Eh |
| Potential Energy | -2414.80299440 | Eh |
| Kinetic Energy | 1204.69523424 | Eh |
| Virial Ratio | 2.00449286 | |
| Dispersion correction | -0.024707969 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.64512 | -26.52453 | 1.12058 |
| y | 28.58462 | -27.85382 | 0.73080 |
| z | -2.25933 | 1.21859 | -1.04074 |
| μ [Debye] | 4.30826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10776017 | Eh |
| Final Single Point Energy | -1210.13246814 | |
| CPCM Dielectric | -0.02968573 | Eh |
| Nuclear Repulsion | 2457.76407985 | Eh |
| Dispersion correction | -0.024707969 | Eh |
Report data
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