GENERAL INFO
| Title: | benzovindiflupyr_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423372 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15Cl2F2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C18 | 1.720429 |
| Cl2 | C18 | 1.725469 |
| F3 | C25 | 1.365452 |
| F4 | C25 | 1.357138 |
| O5 | C21 | 1.224497 |
| N6 | C16 | 1.410243 |
| N6 | C21 | 1.354462 |
| N6 | H36 | 1.011662 |
| N7 | C26 | 1.444802 |
| N7 | N8 | 1.327685 |
| N7 | C24 | 1.336243 |
| N8 | C23 | 1.312323 |
| C9 | C11 | 1.552165 |
| C9 | C13 | 1.510801 |
| C9 | H27 | 1.086096 |
| C9 | C14 | 1.511756 |
| C10 | C13 | 1.509267 |
| C10 | H28 | 1.086716 |
| C10 | C15 | 1.509135 |
| C10 | C12 | 1.551759 |
| C11 | H30 | 1.089759 |
| C11 | C12 | 1.550140 |
| C11 | H29 | 1.090326 |
| C12 | H31 | 1.089822 |
| C12 | H32 | 1.090405 |
| C13 | C18 | 1.317088 |
| C14 | C15 | 1.398453 |
| C14 | C16 | 1.382753 |
| C15 | C17 | 1.379144 |
| C16 | C19 | 1.397470 |
| C17 | H33 | 1.082642 |
| C17 | C20 | 1.394128 |
| C19 | H34 | 1.082934 |
| C19 | C20 | 1.386105 |
| C20 | H35 | 1.082224 |
| C21 | C22 | 1.468968 |
| C22 | C24 | 1.382314 |
| C22 | C23 | 1.412034 |
| C23 | C25 | 1.490053 |
| C24 | H37 | 1.077441 |
| C25 | H38 | 1.088024 |
| C26 | H41 | 1.087835 |
| C26 | H40 | 1.088707 |
| C26 | H39 | 1.085196 |
Solvation input
| CPCM Dielectric | -0.03232356Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.64488009 | Eh |
| Nuclear Repulsion | 2849.98172098 | Eh |
| Electronic Energy | -4904.62660107 | Eh |
| One Electron Energy | -8491.39331546 | Eh |
| Two Electron Energy | 3586.76671439 | Eh |
| Potential Energy | -4103.40309354 | Eh |
| Kinetic Energy | 2048.75821344 | Eh |
| Virial Ratio | 2.00287329 | |
| Dispersion correction | -0.027487340 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.12960 | 8.70911 | -2.42049 |
| y | 25.04489 | -22.45659 | 2.58830 |
| z | 6.01803 | -3.76032 | 2.25772 |
| μ [Debye] | 10.68020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64488009 | Eh |
| Final Single Point Energy | -2054.67236743 | |
| CPCM Dielectric | -0.03232356 | Eh |
| Nuclear Repulsion | 2849.98172098 | Eh |
| Dispersion correction | -0.027487340 | Eh |
Report data
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