GENERAL INFO
| Title: | AX2_ADF_SOZORA_EPR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485741 |
| Program: | AMS 2024.102 |
| Author: | Novotny, Jan |
| Formula: | C41H37Cl2O2P2Ru |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Hyperfine or Zeeman Interaction : | == Not Default == |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -466.341549 | eV |
| Kinetic Energy | 676.586324 | eV |
| Coulomb (Steric+OrbInt) Energy | -208.756984 | eV |
| XC Energy | -644.869385 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -671.001188 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000003547277 |
| Orthogonalized Fragments: | 0.00099038585431 |
| SCF: | 0.00216938539609 |
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.47551064 | -0.21074369 | 0.71324193 | 0.743725 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.83324547 | 5.47150862 | -3.29295723 | -17.94748925 | -7.94434336 | 16.11424378 |
Timing
| Factor | |
|---|---|
| Cpu | 183964.53759800 |
| System | 2171.49138900 |
| Elapsed | 186236.85976696 |
Input file
Report data
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