GENERAL INFO
| Title: | CFCl3_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250878 |
| Program: | ADF 2019 |
| Author: | Castro, Abril C. |
| Formula: | CCl3F |
| Calculation type: | Single point NMR (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -23.8439 | eV |
| Kinetic Energy | 23.9980 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.9869 | eV |
| XC Energy | -20.1426 | eV |
| Total Bonding Energy | -19.1420 | eV |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.80093311 | -0.20168052 | 0.08683505 | -0.19985914 | 1.11067441 | -0.60107398 |
Timing
| Factor | |
|---|---|
| Cpu | 6.23 |
| System | 0.75 |
| Elapsed | 9.48 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| F(2) | -331.232 | 476.394 | 4.483 | 149.646 |
Report data
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