GENERAL INFO
| Title: | /XraySP 2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471869 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C10H16N10OSZn |
| 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 | -224.106396 | eV |
| Kinetic Energy | 352.972140 | eV |
| Coulomb (Steric+OrbInt) Energy | -103.667442 | eV |
| XC Energy | -360.942794 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -335.744491 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000004936747 |
| Orthogonalized Fragments: | 0.00137068749916 |
| SCF: | 0.00279508386627 |
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 |
|---|---|---|---|
| 2.05646892 | 6.39299398 | -3.68090211 | 7.376951 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.38237669 | 49.64209037 | -27.14400944 | 212.23375617 | -138.19361049 | -147.85137949 |
Timing
| Factor | |
|---|---|
| Cpu | 477.58656900 |
| System | 3.91814000 |
| Elapsed | 482.05007005 |
Input file
Report data
This HTML file
