GENERAL INFO
| Title: | Cyphenothrin_RS_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420213 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424071 |
| O1 | C10 | 1.428428 |
| O2 | C16 | 1.424664 |
| O2 | C13 | 1.346116 |
| O3 | C13 | 1.205045 |
| O4 | C24 | 1.369006 |
| O4 | C21 | 1.363292 |
| N5 | C18 | 1.148172 |
| C6 | C7 | 1.487808 |
| C6 | C9 | 1.494170 |
| C6 | H30 | 1.085145 |
| C6 | C8 | 1.524828 |
| C7 | C12 | 1.510941 |
| C7 | C11 | 1.508503 |
| C7 | C8 | 1.523197 |
| C8 | C13 | 1.468899 |
| C8 | H31 | 1.083380 |
| C9 | H32 | 1.087706 |
| C9 | C10 | 1.464454 |
| C10 | C15 | 1.505355 |
| C10 | C14 | 1.504041 |
| C11 | H35 | 1.091467 |
| C11 | H33 | 1.085884 |
| C11 | H34 | 1.091726 |
| C12 | H36 | 1.091636 |
| C12 | H38 | 1.091914 |
| C12 | H37 | 1.090774 |
| C14 | H39 | 1.091422 |
| C14 | H41 | 1.092192 |
| C14 | H40 | 1.090616 |
| C15 | H43 | 1.092161 |
| C15 | H44 | 1.088995 |
| C15 | H42 | 1.091088 |
| C16 | H45 | 1.094933 |
| C16 | C17 | 1.511054 |
| C16 | C18 | 1.464467 |
| C17 | C19 | 1.386317 |
| C17 | C20 | 1.389714 |
| C19 | H46 | 1.083043 |
| C19 | C21 | 1.388600 |
| C20 | C22 | 1.386123 |
| C20 | H47 | 1.083309 |
| C21 | C23 | 1.388018 |
| C22 | C23 | 1.386864 |
| C22 | H48 | 1.081909 |
| C23 | H49 | 1.082737 |
| C24 | C25 | 1.388290 |
| C24 | C26 | 1.390278 |
| C25 | C27 | 1.387222 |
| C25 | H50 | 1.082998 |
| C26 | C28 | 1.387610 |
| C26 | H51 | 1.082447 |
| C27 | H52 | 1.082460 |
| C27 | C29 | 1.388218 |
| C28 | H53 | 1.082631 |
| C28 | C29 | 1.388141 |
| C29 | H54 | 1.082038 |
Solvation input
| CPCM Dielectric | -0.03447936Eh |
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 | -1285.32724347 | Eh |
| Nuclear Repulsion | 2802.79091068 | Eh |
| Electronic Energy | -4088.11815415 | Eh |
| One Electron Energy | -7319.13240699 | Eh |
| Two Electron Energy | 3231.01425284 | Eh |
| Potential Energy | -2565.01167415 | Eh |
| Kinetic Energy | 1279.68443068 | Eh |
| Virial Ratio | 2.00440953 | |
| Dispersion correction | -0.032130479 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.94163 | 14.64311 | -0.29852 |
| y | 17.70579 | -16.76094 | 0.94486 |
| z | -3.73053 | 3.84693 | 0.11641 |
| μ [Debye] | 2.53597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32724347 | Eh |
| Final Single Point Energy | -1285.35937394 | |
| CPCM Dielectric | -0.03447936 | Eh |
| Nuclear Repulsion | 2802.79091068 | Eh |
| Dispersion correction | -0.032130479 | Eh |
Report data
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