GENERAL INFO
| Title: | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3p |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200650 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C9H18NO5 |
| 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 | 1.335204 |
| O1 | H14 | 0.964743 |
| O2 | C9 | 1.194452 |
| N3 | C8 | 1.339188 |
| N3 | C6 | 1.334324 |
| N3 | H15 | 1.058264 |
| C4 | C9 | 1.498484 |
| C4 | C5 | 1.390295 |
| C4 | C6 | 1.378923 |
| C5 | C7 | 1.387298 |
| C5 | H10 | 1.083001 |
| C6 | H11 | 1.080573 |
| C7 | C8 | 1.374873 |
| C7 | H12 | 1.080980 |
| C8 | H13 | 1.081039 |
| C16 | O20 | 1.422909 |
| C16 | H18 | 1.090719 |
| C16 | H19 | 1.090703 |
| C16 | H17 | 1.088677 |
| O20 | H21 | 0.977801 |
| C22 | O26 | 1.422515 |
| C22 | H25 | 1.092012 |
| C22 | H24 | 1.091912 |
| C22 | H23 | 1.088241 |
| O26 | H27 | 0.956427 |
| C28 | O32 | 1.426040 |
| C28 | H30 | 1.090677 |
| C28 | H31 | 1.090669 |
| C28 | H29 | 1.087605 |
| O32 | H33 | 0.956154 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -784.54958325 | Eh |
| Nuclear Repulsion | 964.21309172 | Eh |
| Electronic Energy | -1748.76267497 | Eh |
| One Electron Energy | -2968.14761340 | Eh |
| Two Electron Energy | 1219.38493843 | Eh |
| Potential Energy | -1566.16310249 | Eh |
| Kinetic Energy | 781.61351924 | Eh |
| Virial Ratio | 2.00375641 | |
| Dispersion correction | -0.010104495 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.28269 | -11.45531 | 1.82737 |
| y | -11.73888 | 10.66472 | -1.07416 |
| z | 1.17844 | -1.38873 | -0.21029 |
| μ [Debye] | 5.41430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -784.54958325 | Eh |
| Final Single Point Energy | -784.56269392 | |
| Nuclear Repulsion | 964.21309172 | Eh |
| Zero point vibrational energy | 0.27844095 | Eh |
| Dispersion correction | -0.010104495 | Eh |
Report data
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