GENERAL INFO
| Title: | benzovindiflupyr_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423381 |
| 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 | 1.723064 |
| Cl2 | C18 | 1.725242 |
| F3 | C25 | 1.371815 |
| F4 | C25 | 1.359314 |
| O5 | C21 | 1.219541 |
| N6 | C21 | 1.357751 |
| N6 | C16 | 1.406860 |
| N6 | H36 | 1.007776 |
| N7 | C24 | 1.335323 |
| N7 | N8 | 1.324929 |
| N7 | C26 | 1.446287 |
| N8 | C23 | 1.316600 |
| C9 | H27 | 1.083672 |
| C9 | C11 | 1.552884 |
| C9 | C13 | 1.509004 |
| C9 | C14 | 1.511821 |
| C10 | C12 | 1.552097 |
| C10 | C15 | 1.510012 |
| C10 | H28 | 1.086815 |
| C10 | C13 | 1.508667 |
| C11 | C12 | 1.550328 |
| C11 | H30 | 1.089948 |
| C11 | H29 | 1.090523 |
| C12 | H31 | 1.089911 |
| C12 | H32 | 1.090599 |
| C13 | C18 | 1.316991 |
| C14 | C15 | 1.399230 |
| C14 | C16 | 1.384202 |
| C15 | C17 | 1.379327 |
| C16 | C19 | 1.398267 |
| C17 | C20 | 1.393428 |
| C17 | H33 | 1.082686 |
| C19 | H34 | 1.083580 |
| C19 | C20 | 1.385553 |
| C20 | H35 | 1.082232 |
| C21 | C22 | 1.473664 |
| C22 | C24 | 1.380395 |
| C22 | C23 | 1.415361 |
| C23 | C25 | 1.482901 |
| C24 | H37 | 1.078146 |
| C25 | H38 | 1.090073 |
| C26 | H40 | 1.087531 |
| C26 | H39 | 1.088125 |
| C26 | H41 | 1.085204 |
Solvation input
| CPCM Dielectric | -0.02822357Eh |
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 | -2054.65002229 | Eh |
| Nuclear Repulsion | 2661.17485987 | Eh |
| Electronic Energy | -4715.82488216 | Eh |
| One Electron Energy | -8115.16846817 | Eh |
| Two Electron Energy | 3399.34358602 | Eh |
| Potential Energy | -4103.38850436 | Eh |
| Kinetic Energy | 2048.73848207 | Eh |
| Virial Ratio | 2.00288545 | |
| Dispersion correction | -0.021957140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.75224 | -7.70460 | 2.04764 |
| y | 6.47674 | -6.44935 | 0.02739 |
| z | -7.84542 | 7.26958 | -0.57584 |
| μ [Debye] | 5.40703 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.65002229 | Eh |
| Final Single Point Energy | -2054.67197943 | |
| CPCM Dielectric | -0.02822357 | Eh |
| Nuclear Repulsion | 2661.17485987 | Eh |
| Dispersion correction | -0.021957140 | Eh |
Report data
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