GENERAL INFO
| Title: | /No_Solvent/TS_V2_O2 TS_V2_O2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6029 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 42 H 24 Cl 12 N 2 O 8 V 2 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -557.9549 | eV |
| Kinetic Energy | 516.2944 | eV |
| Coulomb (Steric+OrbInt) Energy | 10.1257 | eV |
| XC Energy | -548.3248 | eV |
| Dispersion Energy | -3.1238 | eV |
| Total Bonding Energy | -582.9834 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000017541 |
| Orthogonalized Fragments: | 0.00003067998041 |
| SCF: | 0.00001608690619 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.34180280 | 0.17029678 | 2.65172881 | 35.97367503 | -34.57994415 | 5.36812776 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.03197 |
Report data
This HTML file
