GENERAL INFO
| Title: | /XraySP 4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471867 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C14H14N10OZn |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -252.864967 | eV |
| Kinetic Energy | 351.894726 | eV |
| Coulomb (Steric+OrbInt) Energy | -83.455902 | eV |
| XC Energy | -388.777859 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -373.204002 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000004091987 |
| Orthogonalized Fragments: | 0.00121651165659 |
| SCF: | 0.00250029765833 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.85994841 | -5.93470264 | -9.46274196 | 11.169789 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 101.22667366 | 19.56184183 | -53.05168374 | -145.28133813 | -106.13293429 | 44.05466447 |
Timing
| Factor | |
|---|---|
| Cpu | 430.22533000 |
| System | 3.63177100 |
| Elapsed | 434.39886904 |
Input file
Report data
This HTML file
