GENERAL INFO
| Title: | dpip_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451575 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C16H11N5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C10 | 1.352057 |
| N1 | C2 | 1.338835 |
| C2 | H3 | 1.087883 |
| C2 | C4 | 1.395973 |
| C4 | H5 | 1.084840 |
| C4 | C6 | 1.394384 |
| C6 | H7 | 1.085622 |
| C6 | C8 | 1.391146 |
| C8 | C10 | 1.401780 |
| C8 | H9 | 1.083864 |
| C10 | C11 | 1.463864 |
| C11 | C12 | 1.388931 |
| C11 | N16 | 1.375182 |
| C12 | H13 | 1.077648 |
| C12 | N14 | 1.369542 |
| N14 | C15 | 1.420806 |
| N14 | C17 | 1.367562 |
| C15 | N16 | 1.330844 |
| C15 | N22 | 1.336566 |
| C17 | C19 | 1.364848 |
| C17 | H18 | 1.082950 |
| C19 | H20 | 1.080852 |
| C19 | C21 | 1.424766 |
| C21 | C23 | 1.480853 |
| C21 | N22 | 1.333448 |
| C23 | C24 | 1.402096 |
| C23 | N32 | 1.349723 |
| C24 | C26 | 1.390283 |
| C24 | H25 | 1.083342 |
| C26 | H27 | 1.085524 |
| C26 | C28 | 1.394863 |
| C28 | C30 | 1.395131 |
| C28 | H29 | 1.084837 |
| C30 | N32 | 1.339030 |
| C30 | H31 | 1.087667 |
Solvation input
| CPCM Dielectric | -0.02328619454308Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -890.59172987155739 | Eh |
| Nuclear Repulsion | 1417.97827857648758 | Eh |
| Electronic Energy | -2308.54672225350168 | Eh |
| One Electron Energy | -4021.55371035991175 | Eh |
| Two Electron Energy | 1713.00698810641006 | Eh |
| Potential Energy | -1776.70587104590300 | Eh |
| Kinetic Energy | 886.11414117434560 | Eh |
| Virial Ratio | 2.00505306087462 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.363742218 | -0.130978091 | -0.494720309 |
| y | -1.872979512 | 2.467112860 | 0.594133348 |
| z | -0.000357300 | 0.000816153 | 0.000458853 |
| μ [Debye] | 1.965161383 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -890.59172987 | Eh |
| Dispersion correction | -0.05324375 | Eh |
| Final Single Point Energy | -890.64887111 | Eh |
| CPCM Dielectric | -0.02328619 | Eh |
| Nuclear Repulsion | 1417.97827858 | Eh |
| Zero point vibrational energy | 0.23924438 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -890.3933099 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02167465 | Eh |
| Rotational entropy | 0.01627134 | Eh |
| Translational entropy | 0.02029516 | Eh |
| Final entropy | 0.05824115 | Eh |
| Final Gibbs free energy | -890.45155105 | Eh |
Report data
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