GENERAL INFO
| Title: | benzovindiflupyr_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423357 |
| 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 | 1.724078 |
| Cl2 | C18 | 1.724332 |
| F3 | C25 | 1.360148 |
| F4 | C25 | 1.366591 |
| O5 | C21 | 1.222130 |
| N6 | C16 | 1.408015 |
| N6 | H36 | 1.008525 |
| N6 | C21 | 1.355086 |
| N7 | C24 | 1.335155 |
| N7 | C26 | 1.447498 |
| N7 | N8 | 1.326128 |
| N8 | C23 | 1.316574 |
| C9 | H27 | 1.085799 |
| C9 | C11 | 1.552897 |
| C9 | C13 | 1.511145 |
| C9 | C14 | 1.510893 |
| C10 | C12 | 1.549594 |
| C10 | H28 | 1.086507 |
| C10 | C15 | 1.509069 |
| C10 | C13 | 1.508962 |
| C11 | C12 | 1.549588 |
| C11 | H30 | 1.086682 |
| C11 | H29 | 1.090059 |
| C12 | H31 | 1.089399 |
| C12 | H32 | 1.089886 |
| C13 | C18 | 1.316663 |
| C14 | C15 | 1.400457 |
| C14 | C16 | 1.384455 |
| C15 | C17 | 1.378169 |
| C16 | C19 | 1.399097 |
| C17 | H33 | 1.082209 |
| C17 | C20 | 1.394086 |
| C19 | H34 | 1.083069 |
| C19 | C20 | 1.384659 |
| C20 | H35 | 1.081792 |
| C21 | C22 | 1.468098 |
| C22 | C24 | 1.382648 |
| C22 | C23 | 1.410780 |
| C23 | C25 | 1.488318 |
| C24 | H37 | 1.078244 |
| C25 | H38 | 1.086142 |
| C26 | H41 | 1.087115 |
| C26 | H40 | 1.087260 |
| C26 | H39 | 1.084556 |
Solvation input
| CPCM Dielectric | -0.04265668Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.64047120 | Eh |
| Nuclear Repulsion | 2607.68812316 | Eh |
| Electronic Energy | -4662.32859436 | Eh |
| One Electron Energy | -8007.41389179 | Eh |
| Two Electron Energy | 3345.08529742 | Eh |
| Potential Energy | -4103.39709122 | Eh |
| Kinetic Energy | 2048.75662002 | Eh |
| Virial Ratio | 2.00287191 | |
| Dispersion correction | -0.021244937 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.87249 | -6.59191 | 0.28057 |
| y | 16.76605 | -15.16010 | 1.60595 |
| z | 1.95858 | 1.21347 | 3.17205 |
| μ [Debye] | 9.06524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.6404712 | Eh |
| Final Single Point Energy | -2054.66171614 | |
| CPCM Dielectric | -0.04265668 | Eh |
| Nuclear Repulsion | 2607.68812316 | Eh |
| Dispersion correction | -0.021244937 | Eh |
Report data
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