GENERAL INFO
| Title: | /XraySP 3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471868 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C6H7N10S2Zn |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -168.501551 | eV |
| Kinetic Energy | 216.604277 | eV |
| Coulomb (Steric+OrbInt) Energy | -36.359640 | eV |
| XC Energy | -260.094972 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -248.351885 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000005729300 |
| Orthogonalized Fragments: | 0.00120561357297 |
| SCF: | 0.00205448169472 |
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 |
|---|---|---|---|
| 0.24442743 | -8.33286963 | -4.79348509 | 9.613231 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 67.78062166 | 7.33084107 | 11.37540088 | -61.81330011 | -85.93033999 | -5.96732155 |
Timing
| Factor | |
|---|---|
| Cpu | 327.44962400 |
| System | 2.63185200 |
| Elapsed | 330.49651003 |
Input file
Report data
This HTML file
