GENERAL INFO
| Title: | Tetramethrin_RR_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403931 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.340337 |
| O1 | C14 | 1.420516 |
| O2 | C12 | 1.206105 |
| O3 | C23 | 1.202803 |
| O4 | C24 | 1.204227 |
| N5 | C24 | 1.388090 |
| N5 | C23 | 1.391585 |
| N5 | C14 | 1.428044 |
| C6 | C7 | 1.495247 |
| C6 | C10 | 1.508795 |
| C6 | C8 | 1.520834 |
| C6 | C9 | 1.508698 |
| C7 | C8 | 1.514421 |
| C7 | H25 | 1.086977 |
| C7 | C11 | 1.486215 |
| C8 | C12 | 1.471758 |
| C8 | H26 | 1.084578 |
| C9 | H29 | 1.092124 |
| C9 | H27 | 1.087302 |
| C9 | H28 | 1.091957 |
| C10 | H32 | 1.091830 |
| C10 | H31 | 1.089455 |
| C10 | H30 | 1.092414 |
| C11 | H33 | 1.086458 |
| C11 | C13 | 1.335480 |
| C13 | C16 | 1.497401 |
| C13 | C15 | 1.497999 |
| C14 | H35 | 1.090171 |
| C14 | H34 | 1.087634 |
| C15 | H36 | 1.093330 |
| C15 | H37 | 1.090156 |
| C15 | H38 | 1.093298 |
| C16 | H39 | 1.093365 |
| C16 | H40 | 1.093250 |
| C16 | H41 | 1.089066 |
| C17 | C23 | 1.483971 |
| C17 | C19 | 1.482652 |
| C17 | C18 | 1.333099 |
| C18 | C24 | 1.484153 |
| C18 | C20 | 1.482964 |
| C19 | C21 | 1.529617 |
| C19 | H43 | 1.094838 |
| C19 | H42 | 1.092442 |
| C20 | H44 | 1.092459 |
| C20 | H45 | 1.094945 |
| C20 | C22 | 1.530057 |
| C21 | C22 | 1.528187 |
| C21 | H46 | 1.093836 |
| C21 | H47 | 1.090975 |
| C22 | H48 | 1.094050 |
| C22 | H49 | 1.091166 |
Solvation input
| CPCM Dielectric | -0.03166827Eh |
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 | -1094.87790113 | Eh |
| Nuclear Repulsion | 2107.72474502 | Eh |
| Electronic Energy | -3202.60264615 | Eh |
| One Electron Energy | -5678.15377208 | Eh |
| Two Electron Energy | 2475.55112593 | Eh |
| Potential Energy | -2184.93263506 | Eh |
| Kinetic Energy | 1090.05473394 | Eh |
| Virial Ratio | 2.00442470 | |
| Dispersion correction | -0.023557694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.72871 | 21.83001 | 0.10131 |
| y | -17.69568 | 16.43400 | -1.26167 |
| z | -10.60674 | 10.57774 | -0.02901 |
| μ [Debye] | 3.21808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87790113 | Eh |
| Final Single Point Energy | -1094.90145882 | |
| CPCM Dielectric | -0.03166827 | Eh |
| Nuclear Repulsion | 2107.72474502 | Eh |
| Dispersion correction | -0.023557694 | Eh |
Report data
This HTML file
