GENERAL INFO
| Title: | /Aniline_Clusters/ACN_Clusters Aniline_ACN_4b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200744 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C14H20N5 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.459271 |
| N1 | H15 | 1.039055 |
| N1 | H13 | 1.037574 |
| N1 | H14 | 1.032813 |
| C2 | C4 | 1.384140 |
| C2 | C3 | 1.382838 |
| C3 | C5 | 1.386694 |
| C3 | H8 | 1.082147 |
| C4 | C6 | 1.386496 |
| C4 | H9 | 1.082729 |
| C5 | C7 | 1.387081 |
| C5 | H10 | 1.081871 |
| C6 | C7 | 1.387680 |
| C6 | H11 | 1.081906 |
| C7 | H12 | 1.082092 |
| C16 | C18 | 1.450166 |
| C16 | N17 | 1.145160 |
| C18 | H19 | 1.089179 |
| C18 | H20 | 1.088481 |
| C18 | H21 | 1.088481 |
| C22 | C24 | 1.452475 |
| C22 | N23 | 1.144566 |
| C24 | H27 | 1.088557 |
| C24 | H25 | 1.088553 |
| C24 | H26 | 1.088526 |
| C28 | C30 | 1.452699 |
| C28 | N29 | 1.144954 |
| C30 | H33 | 1.088576 |
| C30 | H31 | 1.088563 |
| C30 | H32 | 1.088534 |
| C34 | C36 | 1.454344 |
| C34 | N35 | 1.146289 |
| C36 | H39 | 1.089573 |
| C36 | H37 | 1.088459 |
| C36 | H38 | 1.088458 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -819.12322661 | Eh |
| Nuclear Repulsion | 1226.18772737 | Eh |
| Electronic Energy | -2045.31095397 | Eh |
| One Electron Energy | -3526.88255859 | Eh |
| Two Electron Energy | 1481.57160462 | Eh |
| Potential Energy | -1633.76521785 | Eh |
| Kinetic Energy | 814.64199124 | Eh |
| Virial Ratio | 2.00550086 | |
| Dispersion correction | -0.015358936 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.95959 | -0.13956 | 1.82004 |
| y | 2.98185 | -1.92280 | 1.05905 |
| z | -1.40242 | 1.21015 | -0.19226 |
| μ [Debye] | 5.37462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -819.12322661 | Eh |
| Final Single Point Energy | -819.14987865 | |
| Nuclear Repulsion | 1226.18772737 | Eh |
| Zero point vibrational energy | 0.3204693 | Eh |
| Dispersion correction | -0.015358936 | Eh |
Report data
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