GENERAL INFO
| Title: | Sc2C2@D2(35)-C88 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/240 |
| Program: | ADF 2012 |
| Author: | Abella, Laura |
| Formula: | C 90 Sc 2 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Relativistic Corrections : | scalar (ZORA,SAPA) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.19 |
| System | 0.15 |
| Elapsed | 0.87 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.21 |
| System | 0.15 |
| Elapsed | 0.41 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -959.4437 | eV |
| Kinetic Energy | 728.2262 | eV |
| Coulomb (Steric+OrbInt) Energy | 226.3989 | eV |
| XC Energy | -788.3175 | eV |
| Total Bonding Energy | -793.1361 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000625537044 |
| Orthogonalized Fragments: | 0.01220600329409 |
| SCF: | 0.00401101142019 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.07256433 | -3.28191842 | -3.02032385 | 4.37077897 | -7.09493595 | -2.29821465 |
Timing
| Factor | |
|---|---|
| Cpu | 7131.33 |
| System | 211.14 |
| Elapsed | 7396.41 |
Input file
Report data
This HTML file
