GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200685 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H12NO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.314191 |
| O1 | H14 | 0.996932 |
| O2 | C9 | 1.202469 |
| N3 | C8 | 1.338377 |
| N3 | C6 | 1.335334 |
| N3 | H15 | 1.049072 |
| C4 | C9 | 1.504343 |
| C4 | C5 | 1.389226 |
| C4 | C6 | 1.378194 |
| C5 | C7 | 1.387277 |
| C5 | H10 | 1.083052 |
| C6 | H11 | 1.080589 |
| C7 | C8 | 1.375222 |
| C7 | H12 | 1.080092 |
| C8 | H13 | 1.080862 |
| O16 | H17 | 0.977155 |
| O16 | H18 | 0.956207 |
| O19 | H21 | 0.957351 |
| O19 | H20 | 0.957330 |
| O22 | H24 | 0.959844 |
| O22 | H23 | 0.957105 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -666.66658022 | Eh |
| Nuclear Repulsion | 690.96866960 | Eh |
| Electronic Energy | -1357.63524982 | Eh |
| One Electron Energy | -2268.94831072 | Eh |
| Two Electron Energy | 911.31306089 | Eh |
| Potential Energy | -1330.74093558 | Eh |
| Kinetic Energy | 664.07435536 | Eh |
| Virial Ratio | 2.00390352 | |
| Dispersion correction | -0.006932168 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.70424 | -7.05950 | 2.64474 |
| y | 5.05582 | -4.57665 | 0.47917 |
| z | -0.43158 | 0.84667 | 0.41509 |
| μ [Debye] | 6.91282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -666.66658022 | Eh |
| Nuclear Repulsion | 690.9686696 | Eh |
| Zero point vibrational energy | 0.19216647 | Eh |
| Dispersion correction | -0.006932168 | Eh |
Report data
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