GENERAL INFO
| Title: | C_8_P_1_8_F_P_1_8_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487263 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF4 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.316743 |
| C2 | F3 | 1.316456 |
| C2 | F5 | 1.316941 |
| C2 | F4 | 1.316254 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -436.77251548 | Eh |
| Nuclear Repulsion | 206.43527529 | Eh |
| Electronic Energy | -643.20779076 | Eh |
| One Electron Energy | -1018.01099933 | Eh |
| Two Electron Energy | 374.80320857 | Eh |
| Potential Energy | -872.72278322 | Eh |
| Kinetic Energy | 435.95026775 | Eh |
| Virial Ratio | 2.00188610 | |
| MP2 Energy | -437.3759416 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00017 | 0.00034 | 0.00051 |
| y | 0.00014 | 0.00069 | 0.00083 |
| z | -0.00020 | -0.00024 | -0.00044 |
| μ [Debye] | 0.00272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -436.77251548 | Eh |
| Dispersion correction | -0.00104418 | Eh |
| Final Single Point Energy | -437.37698578 | Eh |
| Nuclear Repulsion | 206.43527529 | Eh |
| MP2 Energy | -437.3759416 | Eh |
Report data
This HTML file
