GENERAL INFO
| Title: | E |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479861 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C16H15O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.418639 |
| C1 | C4 | 1.372392 |
| C1 | H9 | 1.098560 |
| C2 | C3 | 1.409065 |
| C2 | H10 | 1.096734 |
| C3 | H11 | 1.098512 |
| C3 | C5 | 1.384678 |
| C4 | H12 | 1.099847 |
| C4 | C6 | 1.508271 |
| C5 | C7 | 1.460265 |
| C5 | H8 | 1.097761 |
| C6 | C7 | 1.558622 |
| C6 | C14 | 1.547532 |
| C6 | C25 | 1.556972 |
| C7 | O13 | 1.230275 |
| C14 | C16 | 1.407832 |
| C14 | C15 | 1.404447 |
| C15 | C17 | 1.400896 |
| C15 | H18 | 1.093505 |
| C16 | C19 | 1.397562 |
| C16 | H20 | 1.096499 |
| C17 | C21 | 1.398291 |
| C17 | H22 | 1.096695 |
| C19 | C21 | 1.400217 |
| C19 | H23 | 1.096555 |
| C21 | H24 | 1.096430 |
| C25 | H26 | 1.107953 |
| C25 | C28 | 1.501304 |
| C25 | H27 | 1.100557 |
| C28 | H29 | 1.101934 |
| C28 | C30 | 1.340173 |
| C30 | H31 | 1.100065 |
| C30 | H32 | 1.098624 |
Solvation input
| CPCM Dielectric | -0.01257438584453Eh |
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 | -692.93292494794355 | Eh |
| Nuclear Repulsion | 1140.66021397128270 | Eh |
| Electronic Energy | -1833.58056453338168 | Eh |
| One Electron Energy | -3202.15065057477659 | Eh |
| Two Electron Energy | 1368.57008604139492 | Eh |
| Potential Energy | -1378.74536305352740 | Eh |
| Kinetic Energy | 685.81243810558374 | Eh |
| Virial Ratio | 2.01038255716392 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.123392050 | 1.230165744 | -0.893226306 |
| y | -4.295509510 | 3.816125797 | -0.479383713 |
| z | -0.926590519 | 2.265838804 | 1.339248285 |
| μ [Debye] | 4.269349037 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -692.93292495 | Eh |
| Final Single Point Energy | -692.93351612 | Eh |
| CPCM Dielectric | -0.01257439 | Eh |
| Nuclear Repulsion | 1140.66021397 | Eh |
| Zero point vibrational energy | 0.26059916 | Eh |
| <S^2> | 0.812 | (expected value: 0.75) |
| Total enthalpy | -692.65712375 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.02068795 | Eh |
| Rotational entropy | 0.01545477 | Eh |
| Translational entropy | 0.02000897 | Eh |
| Final entropy | 0.05680614 | Eh |
| Final Gibbs free energy | -692.71392989 | Eh |
Report data
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