GENERAL INFO
| Title: | complex-1-xray-bs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472106 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C26H22Cl4Cu2N6O8 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -409.422374 | eV |
| Kinetic Energy | 587.336337 | eV |
| Coulomb (Steric+OrbInt) Energy | -166.634676 | eV |
| XC Energy | -626.972098 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -615.692812 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000009842693 |
| Orthogonalized Fragments: | 0.00231957926108 |
| SCF: | 0.00229182777932 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00000158 | 0.00000529 | -0.00000281 | 0.000006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -22.06827486 | -19.88628093 | -32.01850166 | 9.93204496 | -3.26141525 | 12.13622991 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000000 | 1.00696342 |
Timing
| Factor | |
|---|---|
| Cpu | 2719.18041200 |
| System | 16.63507200 |
| Elapsed | 2738.92737889 |
Input file
Report data
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