GENERAL INFO
| Title: | 2Cu_6mem_NBO_Nspecific |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451549 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C22H12Cu2F9N5O7 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | N20 | 1.964997 |
| Cu1 | N5 | 2.065048 |
| Cu1 | O3 | 1.950084 |
| Cu1 | O37 | 1.977809 |
| Cu2 | O3 | 1.943478 |
| Cu2 | N36 | 2.028290 |
| Cu2 | N26 | 2.037385 |
| Cu2 | O44 | 1.997506 |
| O3 | H4 | 0.986187 |
| N5 | C6 | 1.339583 |
| N5 | C14 | 1.360474 |
| C6 | H7 | 1.083719 |
| C6 | C8 | 1.392576 |
| C8 | H9 | 1.083803 |
| C8 | C10 | 1.393898 |
| C10 | H11 | 1.084671 |
| C10 | C12 | 1.391875 |
| C12 | H13 | 1.084229 |
| C12 | C14 | 1.393466 |
| C14 | C15 | 1.453650 |
| C15 | C16 | 1.381568 |
| C15 | N20 | 1.373680 |
| C16 | N18 | 1.380188 |
| C16 | H17 | 1.077945 |
| N18 | C19 | 1.402063 |
| N18 | C21 | 1.368642 |
| C19 | N20 | 1.319251 |
| C19 | N26 | 1.331314 |
| C21 | H22 | 1.082186 |
| C21 | C23 | 1.368100 |
| C23 | C25 | 1.417421 |
| C23 | H24 | 1.081004 |
| C25 | C27 | 1.465638 |
| C25 | N26 | 1.338465 |
| C27 | C28 | 1.393866 |
| C27 | N36 | 1.358308 |
| C28 | H29 | 1.083146 |
| C28 | C30 | 1.392618 |
| C30 | H31 | 1.084418 |
| C30 | C32 | 1.391495 |
| C32 | H33 | 1.083694 |
| C32 | C34 | 1.393501 |
| C34 | H35 | 1.083072 |
| C34 | N36 | 1.337990 |
| O37 | C39 | 1.274445 |
| O38 | C39 | 1.236670 |
| C39 | C40 | 1.562505 |
| C40 | F43 | 1.350036 |
| C40 | F41 | 1.359985 |
| C40 | F42 | 1.360185 |
| O44 | C46 | 1.281525 |
| O45 | C46 | 1.230945 |
| C46 | C47 | 1.563044 |
| C47 | F49 | 1.351119 |
| C47 | F48 | 1.358299 |
| C47 | F50 | 1.363020 |
| O51 | C53 | 1.253174 |
| O52 | C53 | 1.253632 |
| C53 | C54 | 1.566747 |
| C54 | F57 | 1.362628 |
| C54 | F55 | 1.363056 |
| C54 | F56 | 1.354280 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5825.45986639488092 | Eh |
| Nuclear Repulsion | 8009.88499857601073 | Eh |
| Electronic Energy | -13835.34487077226731 | Eh |
| One Electron Energy | -24051.43467445602437 | Eh |
| Two Electron Energy | 10216.08980368375705 | Eh |
| Potential Energy | -11635.81414603904705 | Eh |
| Kinetic Energy | 5810.35427964416522 | Eh |
| Virial Ratio | 2.00259977034510 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.141081240 | -7.527615317 | 2.613465923 |
| y | -47.147562153 | 37.307431707 | -9.840130446 |
| z | -1.665636736 | 1.960776907 | 0.295140171 |
| μ [Debye] | 25.889616888 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5825.45986639 | Eh |
| Dispersion correction | -0.15135813 | Eh |
| Final Single Point Energy | -5825.61122452 | Eh |
| Nuclear Repulsion | 8009.88499858 | Eh |
| <S^2> | 2.007 | (expected value: 2) |
Report data
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