GENERAL INFO
| Title: | /XraySP 6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471865 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C17H18N6O3Zn |
| 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 | -258.471763 | eV |
| Kinetic Energy | 372.908697 | eV |
| Coulomb (Steric+OrbInt) Energy | -104.326969 | eV |
| XC Energy | -419.513480 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -409.403516 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000004105848 |
| Orthogonalized Fragments: | 0.00119089620302 |
| SCF: | 0.00272075904612 |
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 |
|---|---|---|---|
| -2.47618520 | 3.78677215 | -4.51830552 | 5.895314 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.88625841 | -160.20135233 | -5.56876728 | 250.02042333 | -160.27301995 | -138.13416492 |
Timing
| Factor | |
|---|---|
| Cpu | 471.22037500 |
| System | 3.82758000 |
| Elapsed | 475.60258603 |
Input file
Report data
This HTML file
