GENERAL INFO
| Title: | /XraySP 1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471870 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C19H14N6OS2Zn |
| 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 | -271.253321 | eV |
| Kinetic Energy | 368.147020 | eV |
| Coulomb (Steric+OrbInt) Energy | -87.670300 | eV |
| XC Energy | -414.292832 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -405.069434 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000005812124 |
| Orthogonalized Fragments: | 0.00147939615091 |
| SCF: | 0.00299733113283 |
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 |
|---|---|---|---|
| -1.39403224 | -0.59519273 | 6.14334639 | 6.172111 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -250.20094824 | 31.87026835 | -54.90918852 | -137.00560862 | -10.54100003 | 387.20655686 |
Timing
| Factor | |
|---|---|
| Cpu | 526.32024500 |
| System | 4.24400100 |
| Elapsed | 531.15516210 |
Input file
Report data
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