GENERAL INFO
| Title: | 3an |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479884 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C16H16O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.453896 |
| C1 | C4 | 1.354609 |
| C1 | H9 | 1.099810 |
| C2 | H10 | 1.099735 |
| C2 | C3 | 1.352043 |
| C3 | H11 | 1.099238 |
| C3 | C5 | 1.496247 |
| C4 | C6 | 1.514173 |
| C4 | H12 | 1.098613 |
| C5 | C7 | 1.522154 |
| C5 | H8 | 1.108566 |
| C5 | H33 | 1.110121 |
| C6 | C7 | 1.549418 |
| C6 | C25 | 1.556307 |
| C6 | C14 | 1.532363 |
| C7 | O13 | 1.215379 |
| C14 | C15 | 1.405936 |
| C14 | C16 | 1.402964 |
| C15 | H18 | 1.098515 |
| C15 | C17 | 1.398979 |
| C16 | C19 | 1.399435 |
| C16 | H20 | 1.095579 |
| C17 | H22 | 1.096645 |
| C17 | C21 | 1.399767 |
| C19 | H23 | 1.096809 |
| C19 | C21 | 1.399766 |
| C21 | H24 | 1.096539 |
| C25 | H27 | 1.104454 |
| C25 | H26 | 1.107501 |
| C25 | C28 | 1.498022 |
| C28 | C30 | 1.341285 |
| C28 | H29 | 1.101369 |
| C30 | H31 | 1.100522 |
| C30 | H32 | 1.098666 |
Solvation input
| CPCM Dielectric | -0.01094403679479Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -693.54535701538316 | Eh |
| Nuclear Repulsion | 1190.47552692331692 | Eh |
| Electronic Energy | -1884.00993990190523 | Eh |
| One Electron Energy | -3302.05172127907554 | Eh |
| Two Electron Energy | 1418.04178137717031 | Eh |
| Potential Energy | -1380.66449946288026 | Eh |
| Kinetic Energy | 687.11914244749710 | Eh |
| Virial Ratio | 2.00935240218312 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.490598313 | -0.539731966 | -1.030330279 |
| y | -3.544914814 | 3.859515752 | 0.314600938 |
| z | 2.842406060 | -2.122082698 | 0.720323362 |
| μ [Debye] | 3.293977979 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -693.54535702 | Eh |
| Final Single Point Energy | -693.55421494 | Eh |
| CPCM Dielectric | -0.01094404 | Eh |
| Nuclear Repulsion | 1190.47552692 | Eh |
| Zero point vibrational energy | 0.27199201 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -693.26622027 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02094398 | Eh |
| Rotational entropy | 0.01540008 | Eh |
| Translational entropy | 0.02001535 | Eh |
| Final entropy | 0.05635941 | Eh |
| Final Gibbs free energy | -693.32257968 | Eh |
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