GENERAL INFO
| Title: | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4i |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200759 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H24NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.463370 |
| N1 | H15 | 1.064401 |
| N1 | H13 | 1.038761 |
| N1 | H14 | 1.016774 |
| C2 | C4 | 1.383028 |
| C2 | C3 | 1.382094 |
| C3 | C5 | 1.386395 |
| C3 | H8 | 1.083148 |
| C4 | C6 | 1.385984 |
| C4 | H9 | 1.083412 |
| C5 | C7 | 1.386658 |
| C5 | H10 | 1.081610 |
| C6 | C7 | 1.387157 |
| C6 | H11 | 1.081675 |
| C7 | H12 | 1.081712 |
| C16 | O20 | 1.421045 |
| C16 | H19 | 1.092229 |
| C16 | H18 | 1.090724 |
| C16 | H17 | 1.088627 |
| O20 | H21 | 0.983142 |
| C22 | O26 | 1.428394 |
| C22 | H25 | 1.090511 |
| C22 | H24 | 1.090300 |
| C22 | H23 | 1.088325 |
| O26 | H27 | 0.956459 |
| C28 | O32 | 1.421347 |
| C28 | H31 | 1.091841 |
| C28 | H30 | 1.091643 |
| C28 | H29 | 1.088096 |
| O32 | H33 | 0.972681 |
| C34 | O38 | 1.426549 |
| C34 | H37 | 1.091117 |
| C34 | H36 | 1.090822 |
| C34 | H35 | 1.087972 |
| O38 | H39 | 0.956782 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -751.02453685 | Eh |
| Nuclear Repulsion | 1052.19729915 | Eh |
| Electronic Energy | -1803.22183600 | Eh |
| One Electron Energy | -3095.96083886 | Eh |
| Two Electron Energy | 1292.73900285 | Eh |
| Potential Energy | -1498.70555054 | Eh |
| Kinetic Energy | 747.68101369 | Eh |
| Virial Ratio | 2.00447186 | |
| Dispersion correction | -0.015502049 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.16761 | -12.16479 | 0.00282 |
| y | -6.50525 | 6.33655 | -0.16870 |
| z | -15.91660 | 14.51712 | -1.39948 |
| μ [Debye] | 3.58296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -751.02453685 | Eh |
| Final Single Point Energy | -751.04787972 | |
| Nuclear Repulsion | 1052.19729915 | Eh |
| Zero point vibrational energy | 0.34746532 | Eh |
| Dispersion correction | -0.015502049 | Eh |
Report data
This HTML file
