GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200684 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H12NO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.315178 |
| O1 | H14 | 0.996426 |
| O2 | C9 | 1.202624 |
| N3 | C8 | 1.338064 |
| N3 | C6 | 1.335940 |
| N3 | H15 | 1.045600 |
| C4 | C9 | 1.503635 |
| C4 | C5 | 1.389277 |
| C4 | C6 | 1.378299 |
| C5 | C7 | 1.387296 |
| C5 | H10 | 1.083020 |
| C6 | H11 | 1.082402 |
| C7 | C8 | 1.375164 |
| C7 | H12 | 1.080081 |
| C8 | H13 | 1.080709 |
| O16 | H18 | 0.971640 |
| O16 | H17 | 0.955934 |
| O19 | H21 | 0.958588 |
| O19 | H20 | 0.958367 |
| O22 | H24 | 0.960181 |
| O22 | H23 | 0.957071 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -666.66485768 | Eh |
| Nuclear Repulsion | 712.27796568 | Eh |
| Electronic Energy | -1378.94282336 | Eh |
| One Electron Energy | -2311.26983032 | Eh |
| Two Electron Energy | 932.32700695 | Eh |
| Potential Energy | -1330.73614519 | Eh |
| Kinetic Energy | 664.07128752 | Eh |
| Virial Ratio | 2.00390556 | |
| Dispersion correction | -0.007765660 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.31380 | 3.41738 | -1.89643 |
| y | 7.20618 | -6.29371 | 0.91247 |
| z | -0.39305 | -0.10448 | -0.49753 |
| μ [Debye] | 5.49673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -666.66485768 | Eh |
| Final Single Point Energy | -666.67275381 | |
| Nuclear Repulsion | 712.27796568 | Eh |
| Zero point vibrational energy | 0.19259694 | Eh |
| Dispersion correction | -0.007765660 | Eh |
Report data
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