GENERAL INFO
| Title: | 3I_QTAIM |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479189 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C16H18F4I2NiO6 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 0.5 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -247.836401 | eV |
| Kinetic Energy | 398.004031 | eV |
| Coulomb (Steric+OrbInt) Energy | -129.487412 | eV |
| XC Energy | -436.283734 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -415.603516 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004396 |
| Orthogonalized Fragments: | 0.00038480164693 |
| SCF: | 0.00040805645681 |
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.62478773 | 0.00043048 | -0.19310947 | 0.193110 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.89163071 | 0.00605033 | -14.49116143 | 11.35186590 | 0.00379046 | 17.53976481 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000000 | 2.00491629 |
Timing
| Factor | |
|---|---|
| Cpu | 5900.38908600 |
| System | 59.72870000 |
| Elapsed | 5976.14282203 |
Input file
Report data
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