GENERAL INFO
| Title: | /bulding_blocks/tpt tpt |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95040 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C18H12N6 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -231.483732 | eV |
| Kinetic Energy | 209.564006 | eV |
| Coulomb (Steric+OrbInt) Energy | 7.716218 | eV |
| XC Energy | -233.984590 | eV |
| Dispersion Energy | -1.932100 | eV |
| Total Bonding Energy | -250.120199 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005698 |
| Orthogonalized Fragments: | 0.00011818158248 |
| SCF: | 0.00028906187700 |
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 |
|---|---|---|---|
| 0.00050669 | -0.00033923 | -0.00271553 | 0.002737 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.40895253 | -0.09254842 | -0.14570848 | 0.46642974 | 0.50259772 | -0.87538227 |
Timing
| Factor | |
|---|---|
| Cpu | 326.52840600 |
| System | 5.74035800 |
| Elapsed | 341.27250504 |
Input file
Report data
This HTML file
