GENERAL INFO
| Title: | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_1a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200674 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C7H10NO3 |
| 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 | 1.332458 |
| O1 | H14 | 0.965226 |
| O2 | C9 | 1.193547 |
| N3 | C8 | 1.339117 |
| N3 | C6 | 1.336109 |
| N3 | H15 | 1.045091 |
| C4 | C9 | 1.501137 |
| C4 | C5 | 1.390361 |
| C4 | C6 | 1.377896 |
| C5 | C7 | 1.386967 |
| C5 | H10 | 1.083237 |
| C6 | H11 | 1.080686 |
| C7 | C8 | 1.375215 |
| C7 | H12 | 1.080139 |
| C8 | H13 | 1.080965 |
| C16 | O20 | 1.433115 |
| C16 | H18 | 1.089463 |
| C16 | H19 | 1.089457 |
| C16 | H17 | 1.087353 |
| O20 | H21 | 0.957185 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -553.03647031 | Eh |
| Nuclear Repulsion | 587.75379650 | Eh |
| Electronic Energy | -1140.79026680 | Eh |
| One Electron Energy | -1904.43587785 | Eh |
| Two Electron Energy | 763.64561105 | Eh |
| Potential Energy | -1104.02796867 | Eh |
| Kinetic Energy | 550.99149836 | Eh |
| Virial Ratio | 2.00371144 | |
| Dispersion correction | -0.005962759 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.37666 | 12.95673 | -2.41993 |
| y | 0.19947 | -0.59622 | -0.39675 |
| z | 0.90128 | -1.17765 | -0.27637 |
| μ [Debye] | 6.27255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -553.03647031 | Eh |
| Final Single Point Energy | -553.04422843 | |
| Nuclear Repulsion | 587.7537965 | Eh |
| Zero point vibrational energy | 0.17217144 | Eh |
| Dispersion correction | -0.005962759 | Eh |
Report data
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