GENERAL INFO
| Title: | Chloropicrin_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351624 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | CCl3NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C7 | 1.731039 |
| Cl2 | C7 | 1.744529 |
| Cl3 | C7 | 1.744766 |
| O4 | N6 | 1.192315 |
| O5 | N6 | 1.196394 |
| N6 | C7 | 1.562090 |
Solvation input
| CPCM Dielectric | -0.00449390Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1623.83813576 | Eh |
| Nuclear Repulsion | 559.69228313 | Eh |
| Electronic Energy | -2183.53041889 | Eh |
| One Electron Energy | -3352.34097379 | Eh |
| Two Electron Energy | 1168.81055490 | Eh |
| Potential Energy | -3245.01695133 | Eh |
| Kinetic Energy | 1621.17881556 | Eh |
| Virial Ratio | 2.00164036 | |
| Dispersion correction | -0.001412024 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.93894 | 3.89172 | 0.95279 |
| y | 0.03030 | -0.11664 | -0.08635 |
| z | 0.45123 | -0.53513 | -0.08390 |
| μ [Debye] | 2.44105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1623.83813576 | Eh |
| Final Single Point Energy | -1623.83954779 | |
| CPCM Dielectric | -0.0044939 | Eh |
| Nuclear Repulsion | 559.69228313 | Eh |
| Dispersion correction | -0.001412024 | Eh |
Report data
This HTML file
