GENERAL INFO
| Title: | /bare_ions NicotinicAcid |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200840 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H6NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.330397 |
| O1 | H14 | 0.965668 |
| O2 | C9 | 1.192408 |
| N3 | C8 | 1.343140 |
| N3 | C6 | 1.340085 |
| N3 | H15 | 1.011671 |
| C4 | C9 | 1.504203 |
| C4 | C5 | 1.390982 |
| C4 | C6 | 1.375966 |
| C5 | C7 | 1.388108 |
| C5 | H10 | 1.083570 |
| C6 | H11 | 1.080677 |
| C7 | C8 | 1.373335 |
| C7 | H12 | 1.080241 |
| C8 | H13 | 1.080754 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -437.26830979 | Eh |
| Nuclear Repulsion | 423.22286427 | Eh |
| Electronic Energy | -860.49117407 | Eh |
| One Electron Energy | -1420.47194229 | Eh |
| Two Electron Energy | 559.98076823 | Eh |
| Potential Energy | -872.78868971 | Eh |
| Kinetic Energy | 435.52037991 | Eh |
| Virial Ratio | 2.00401343 | |
| Dispersion correction | -0.003879456 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.76640 | 2.26227 | -2.50413 |
| y | -1.01130 | -0.26859 | -1.27988 |
| z | 0.00002 | -0.00027 | -0.00025 |
| μ [Debye] | 7.14819 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -437.26830979 | Eh |
| Nuclear Repulsion | 423.22286427 | Eh |
| Zero point vibrational energy | 0.11907341 | Eh |
| Dispersion correction | -0.003879456 | Eh |
Report data
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