GENERAL INFO
| Title: | TS-IIa_T1_conf1_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478897 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H14O2 |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H17 | 1.082956 |
| C1 | H16 | 1.083497 |
| C1 | C2 | 1.365096 |
| C2 | C10 | 1.463504 |
| C2 | C3 | 1.506076 |
| C3 | C4 | 1.507691 |
| C3 | H18 | 1.098348 |
| C3 | H19 | 1.086911 |
| C4 | C9 | 1.466987 |
| C4 | C5 | 1.448916 |
| C5 | O8 | 1.219235 |
| C5 | O6 | 1.343444 |
| O6 | C7 | 1.428390 |
| C7 | H20 | 1.089132 |
| C7 | H22 | 1.085612 |
| C7 | H21 | 1.089073 |
| C9 | H24 | 1.085593 |
| C9 | H23 | 1.085587 |
| C10 | C11 | 1.403328 |
| C10 | C15 | 1.402127 |
| C11 | H25 | 1.083047 |
| C11 | C12 | 1.385127 |
| C12 | H26 | 1.082868 |
| C12 | C13 | 1.391831 |
| C13 | H27 | 1.082465 |
| C13 | C14 | 1.389436 |
| C14 | H28 | 1.082843 |
| C14 | C15 | 1.387966 |
| C15 | H29 | 1.082983 |
Solvation input
| CPCM Dielectric | -0.01652551031378Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -654.09882585419211 | Eh |
| Nuclear Repulsion | 931.70552650247248 | Eh |
| Electronic Energy | -1585.78782877176423 | Eh |
| One Electron Energy | -2735.52642913574709 | Eh |
| Two Electron Energy | 1149.73860036398287 | Eh |
| Potential Energy | -1305.04270350898378 | Eh |
| Kinetic Energy | 650.94387765479178 | Eh |
| Virial Ratio | 2.00484672843190 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.022660616 | -0.220877763 | -0.243538379 |
| y | -0.243447694 | 0.432774336 | 0.189326642 |
| z | 1.137863225 | -0.142411079 | 0.995452146 |
| μ [Debye] | 2.648939508 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.09882585 | Eh |
| Dispersion correction | -0.00144747 | Eh |
| Final Single Point Energy | -654.10027332 | Eh |
| CPCM Dielectric | -0.01652551 | Eh |
| Nuclear Repulsion | 931.7055265 | Eh |
| Zero point vibrational energy | 0.23555655 | Eh |
| <S^2> | 2.044 | (expected value: 2) |
| Total enthalpy | -653.85086143 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.01711969 | Eh |
| Rotational entropy | 0.01538427 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05341005 | Eh |
| Final Gibbs free energy | -653.90427148 | Eh |
Report data
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