GENERAL INFO
| Title: | TX_trip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237100 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C13H8OS |
| Calculation type: | Geometry optimization Minimum |
| Method: | UKS ( D3 ) |
| Calculation type: | Single point |
| Method: | UKS ( D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.279479 |
| C2 | C7 | 1.450161 |
| C2 | C3 | 1.450159 |
| C3 | C4 | 1.427661 |
| C3 | C15 | 1.408250 |
| C4 | S5 | 1.731140 |
| C4 | C12 | 1.402566 |
| S5 | C6 | 1.731143 |
| C6 | C7 | 1.427657 |
| C6 | C11 | 1.402567 |
| C7 | C8 | 1.408244 |
| C8 | C9 | 1.387273 |
| C8 | H16 | 1.089186 |
| C9 | C10 | 1.402822 |
| C9 | H17 | 1.092659 |
| C10 | C11 | 1.386218 |
| C10 | H18 | 1.090410 |
| C11 | H19 | 1.092720 |
| C12 | C13 | 1.386219 |
| C12 | H20 | 1.092719 |
| C13 | C14 | 1.402824 |
| C13 | H21 | 1.090411 |
| C14 | C15 | 1.387275 |
| C14 | H22 | 1.092660 |
| C15 | H23 | 1.089189 |
Solvation input
| CPCM Dielectric | -0.01951198Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| S | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -972.68593832 | Eh |
| Nuclear Repulsion | 995.42039267 | Eh |
| Electronic Energy | -1968.10633099 | Eh |
| One Electron Energy | -3304.16292921 | Eh |
| Two Electron Energy | 1336.05659822 | Eh |
| Potential Energy | -1938.71622978 | Eh |
| Kinetic Energy | 966.03029146 | Eh |
| Virial Ratio | 2.00688969 | |
| Dispersion correction | -0.027889772 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.36992 | 3.22315 | 2.85322 |
| y | 0.00024 | -0.00240 | -0.00216 |
| z | 0.00055 | 0.00120 | 0.00175 |
| μ [Debye] | 7.25232 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -972.68593832 | Eh |
| CPCM Dielectric | -0.01951198 | Eh |
| Nuclear Repulsion | 995.42039267 | Eh |
| Zero point vibrational energy | 0.16980121 | Eh |
| <S^2> | 2.012 | (expected value: 2) |
| Dispersion correction | -0.027889772 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.279479 |
| C2 | C7 | 1.450161 |
| C2 | C3 | 1.450159 |
| C3 | C4 | 1.427661 |
| C3 | C15 | 1.408250 |
| C4 | S5 | 1.731140 |
| C4 | C12 | 1.402566 |
| S5 | C6 | 1.731143 |
| C6 | C7 | 1.427657 |
| C6 | C11 | 1.402567 |
| C7 | C8 | 1.408244 |
| C8 | C9 | 1.387273 |
| C8 | H16 | 1.089186 |
| C9 | C10 | 1.402822 |
| C9 | H17 | 1.092659 |
| C10 | C11 | 1.386218 |
| C10 | H18 | 1.090410 |
| C11 | H19 | 1.092720 |
| C12 | C13 | 1.386219 |
| C12 | H20 | 1.092719 |
| C13 | C14 | 1.402824 |
| C13 | H21 | 1.090411 |
| C14 | C15 | 1.387275 |
| C14 | H22 | 1.092660 |
| C15 | H23 | 1.089189 |
Solvation input
| CPCM Dielectric | -0.02356726Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| S | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -973.46523500 | Eh |
| Nuclear Repulsion | 995.04895851 | Eh |
| Electronic Energy | -1968.51419351 | Eh |
| One Electron Energy | -3304.77001556 | Eh |
| Two Electron Energy | 1336.25582204 | Eh |
| Potential Energy | -1943.45234278 | Eh |
| Kinetic Energy | 969.98710778 | Eh |
| Virial Ratio | 2.00358575 | |
| Dispersion correction | -0.027889772 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.36992 | 3.56867 | 3.19875 |
| y | 0.00024 | -0.00266 | -0.00242 |
| z | 0.00055 | 0.00141 | 0.00196 |
| μ [Debye] | 8.13057 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -973.465235 | Eh |
| CPCM Dielectric | -0.02356726 | Eh |
| Nuclear Repulsion | 995.04895851 | Eh |
| <S^2> | 2.014 | (expected value: 2) |
| Dispersion correction | -0.027889772 | Eh |
Report data
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