GENERAL INFO
| Title: | Ni_2TFA_1H2O_3ACN_Iso2_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451465 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H11F6N3NiO5 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.245740 |
| O2 | C3 | 1.245910 |
| C3 | C8 | 1.562401 |
| C3 | O5 | 1.265167 |
| O4 | C6 | 1.265315 |
| O4 | Ni18 | 2.070720 |
| O5 | Ni18 | 2.071074 |
| C6 | C7 | 1.562463 |
| C7 | F11 | 1.361186 |
| C7 | F10 | 1.351351 |
| C7 | F9 | 1.359878 |
| C8 | F14 | 1.362497 |
| C8 | F12 | 1.358520 |
| C8 | F13 | 1.351475 |
| O15 | H17 | 0.998938 |
| O15 | H16 | 0.999271 |
| O15 | Ni18 | 2.081664 |
| Ni18 | N20 | 2.042447 |
| Ni18 | N32 | 2.037800 |
| Ni18 | N26 | 2.038207 |
| C19 | C21 | 1.450156 |
| C19 | N20 | 1.154681 |
| C21 | H24 | 1.093262 |
| C21 | H23 | 1.093233 |
| C21 | H22 | 1.093221 |
| C25 | N26 | 1.154828 |
| C25 | C27 | 1.449927 |
| C27 | H29 | 1.093246 |
| C27 | H30 | 1.093238 |
| C27 | H28 | 1.093324 |
| C31 | N32 | 1.154837 |
| C31 | C33 | 1.449965 |
| C33 | H34 | 1.093225 |
| C33 | H36 | 1.093228 |
| C33 | H35 | 1.093328 |
Solvation input
| CPCM Dielectric | -0.06273224892342Eh |
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 |
| Ni | 1.9560 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3035.54069729997445 | Eh |
| Nuclear Repulsion | 3008.12474041402265 | Eh |
| Electronic Energy | -6043.60270777437381 | Eh |
| One Electron Energy | -10200.28031023323456 | Eh |
| Two Electron Energy | 4156.67760245886075 | Eh |
| Potential Energy | -6062.66779859570124 | Eh |
| Kinetic Energy | 3027.12710129572679 | Eh |
| Virial Ratio | 2.00277939964947 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.862267801 | 9.257802108 | 0.395534306 |
| y | 37.045573967 | -28.287407915 | 8.758166052 |
| z | 7.655755817 | -6.229604249 | 1.426151568 |
| μ [Debye] | 22.577094646 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3035.5406973 | Eh |
| Dispersion correction | -0.06164106 | Eh |
| Final Single Point Energy | -3035.60233836 | Eh |
| CPCM Dielectric | -0.06273225 | Eh |
| Nuclear Repulsion | 3008.12474041 | Eh |
| <S^2> | 2.005 | (expected value: 2) |
Report data
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