GENERAL INFO
| Title: | Cu_2TFA_3H2O_1ACN_iso2_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451440 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H9CuF6NO7 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.243220 |
| O2 | C3 | 1.241881 |
| C3 | O5 | 1.271984 |
| C3 | C8 | 1.560590 |
| O4 | Cu18 | 1.989179 |
| O4 | C6 | 1.270774 |
| O5 | Cu18 | 1.985348 |
| C6 | C7 | 1.560522 |
| C7 | F11 | 1.357313 |
| C7 | F9 | 1.358514 |
| C7 | F10 | 1.349495 |
| C8 | F14 | 1.358325 |
| C8 | F12 | 1.357837 |
| C8 | F13 | 1.348853 |
| O15 | Cu18 | 2.021858 |
| O15 | H17 | 1.007117 |
| O15 | H16 | 0.971791 |
| Cu18 | O22 | 2.032834 |
| O19 | H21 | 0.970081 |
| O19 | H20 | 0.970152 |
| O22 | H24 | 1.006050 |
| O22 | H23 | 0.975224 |
| C25 | N26 | 1.158223 |
| C25 | C27 | 1.451879 |
| C27 | H29 | 1.093175 |
| C27 | H28 | 1.093092 |
| C27 | H30 | 1.093354 |
Solvation input
| CPCM Dielectric | -0.04126663002644Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| H | 1.3200 |
| Cu | 1.6800 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3055.07650456458987 | Eh |
| Nuclear Repulsion | 2504.02583970451269 | Eh |
| Electronic Energy | -5559.06107866257389 | Eh |
| One Electron Energy | -9231.77877552164864 | Eh |
| Two Electron Energy | 3672.71769685907475 | Eh |
| Potential Energy | -6102.22451075315075 | Eh |
| Kinetic Energy | 3047.14800618856043 | Eh |
| Virial Ratio | 2.00260194068681 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.408379848 | -0.781284794 | -1.189664642 |
| y | -4.366210766 | 3.649578088 | -0.716632679 |
| z | -7.684507923 | 6.145814121 | -1.538693802 |
| μ [Debye] | 5.268604028 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3055.07650456 | Eh |
| Dispersion correction | -0.05017998 | Eh |
| Final Single Point Energy | -3055.12668455 | Eh |
| CPCM Dielectric | -0.04126663 | Eh |
| Nuclear Repulsion | 2504.0258397 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
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