GENERAL INFO
| Title: | /SP ag_mcz-mcz_eda |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323354 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C36H28AgCl8N4O2 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( TPSSh == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -4.722887 | eV |
| Kinetic Energy | 3.716797 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.286409 | eV |
| XC Energy | -0.040786 | eV |
| Dispersion Energy | -0.161901 | eV |
| Total Bonding Energy | -2.495187 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00445955828904 |
| Orthogonalized Fragments: | 0.00446165887198 |
| SCF: | 0.00447132806295 |
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 |
|---|---|---|---|
| 21.91345289 | 6.84771368 | 8.99493198 | 11.304865 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 494.42007165 | 225.03573876 | 251.09262665 | -285.60286535 | 92.39728773 | -208.81720630 |
Timing
| Factor | |
|---|---|
| Cpu | 469.06383900 |
| System | 8.59004800 |
| Elapsed | 482.76951408 |
Input file
Report data
This HTML file
