GENERAL INFO
| Title: | opt_freq_neutral_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427760 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C5H10O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97m-d4rev ) |
| Calculation type: | Single point |
| Method: | DFT ( wb97m-d4rev ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H10 | 1.090145 |
| C1 | H9 | 1.088464 |
| C1 | C2 | 1.525888 |
| C1 | H8 | 1.088466 |
| C2 | C4 | 1.534761 |
| C2 | C5 | 1.520988 |
| C2 | C3 | 1.534737 |
| C3 | H11 | 1.090145 |
| C3 | H13 | 1.090308 |
| C3 | H12 | 1.087967 |
| C4 | H14 | 1.090310 |
| C4 | H16 | 1.087962 |
| C4 | H15 | 1.090146 |
| C5 | O7 | 1.202169 |
| C5 | O6 | 1.353932 |
| O6 | H17 | 0.967545 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -347.23725280650046 | Eh |
| Nuclear Repulsion | 330.18476903075282 | Eh |
| Electronic Energy | -677.42202394882656 | Eh |
| One Electron Energy | -1125.33766435348139 | Eh |
| Two Electron Energy | 447.91564040465477 | Eh |
| Potential Energy | -693.28101804776975 | Eh |
| Kinetic Energy | 346.04376524126928 | Eh |
| Virial Ratio | 2.00344894977200 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.358780168 | 7.955190452 | -0.403589716 |
| y | 1.611455291 | -1.440082736 | 0.171372555 |
| z | -0.207414129 | -0.322482468 | -0.529896596 |
| μ [Debye] | 1.748202052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -347.23725281 | Eh |
| Dispersion correction | -0.01690898 | Eh |
| Final Single Point Energy | -347.25416178 | Eh |
| Nuclear Repulsion | 330.18476903 | Eh |
| Zero point vibrational energy | 0.14695611 | Eh |
| Total enthalpy | -347.09794474 | Eh |
| Final Gibbs free energy | -347.13895219 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H10 | 1.090145 |
| C1 | H9 | 1.088464 |
| C1 | C2 | 1.525888 |
| C1 | H8 | 1.088466 |
| C2 | C4 | 1.534761 |
| C2 | C5 | 1.520988 |
| C2 | C3 | 1.534737 |
| C3 | H11 | 1.090145 |
| C3 | H13 | 1.090308 |
| C3 | H12 | 1.087967 |
| C4 | H14 | 1.090310 |
| C4 | H16 | 1.087962 |
| C4 | H15 | 1.090146 |
| C5 | O7 | 1.202169 |
| C5 | O6 | 1.353932 |
| O6 | H17 | 0.967545 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -347.25970455086167 | Eh |
| Nuclear Repulsion | 330.18471632593753 | Eh |
| Electronic Energy | -677.44442142598268 | Eh |
| One Electron Energy | -1125.38630396447411 | Eh |
| Two Electron Energy | 447.94188253849148 | Eh |
| Potential Energy | -693.25362665702687 | Eh |
| Kinetic Energy | 345.99392210616520 | Eh |
| Virial Ratio | 2.00365839502900 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.358780168 | 7.952472096 | -0.406308072 |
| y | 1.611455291 | -1.439733140 | 0.171722151 |
| z | -0.207414129 | -0.321627364 | -0.529041492 |
| μ [Debye] | 1.750816675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -347.25970455 | Eh |
| Dispersion correction | -0.01690898 | Eh |
| Final Single Point Energy | -347.27661353 | Eh |
| Nuclear Repulsion | 330.18471633 | Eh |
Report data
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