GENERAL INFO
| Title: | TX |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237101 |
| 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 | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.222644 |
| C2 | C3 | 1.482988 |
| C2 | C7 | 1.482988 |
| C3 | C15 | 1.406402 |
| C3 | C4 | 1.403002 |
| C4 | S5 | 1.749202 |
| C4 | C12 | 1.404589 |
| S5 | C6 | 1.749202 |
| C6 | C11 | 1.404587 |
| C6 | C7 | 1.403001 |
| C7 | C8 | 1.406398 |
| C8 | C9 | 1.381488 |
| C8 | H16 | 1.090209 |
| C9 | C10 | 1.400475 |
| C9 | H17 | 1.091341 |
| C10 | C11 | 1.383585 |
| C10 | H18 | 1.091989 |
| C11 | H19 | 1.092301 |
| C12 | C13 | 1.383583 |
| C12 | H20 | 1.092298 |
| C13 | C14 | 1.400476 |
| C13 | H21 | 1.091988 |
| C14 | C15 | 1.381489 |
| C14 | H22 | 1.091342 |
| C15 | H23 | 1.090211 |
Solvation input
| CPCM Dielectric | -0.01147563Eh |
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 | -972.79877545 | Eh |
| Nuclear Repulsion | 992.18700008 | Eh |
| Electronic Energy | -1964.98577552 | Eh |
| One Electron Energy | -3298.10683195 | Eh |
| Two Electron Energy | 1333.12105642 | Eh |
| Potential Energy | -1938.65783929 | Eh |
| Kinetic Energy | 965.85906384 | Eh |
| Virial Ratio | 2.00718501 | |
| Dispersion correction | -0.027870853 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.58633 | 2.01924 | 1.43292 |
| y | 0.00041 | -0.00152 | -0.00111 |
| z | -0.00821 | 0.00966 | 0.00145 |
| μ [Debye] | 3.64219 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -972.79877545 | Eh |
| CPCM Dielectric | -0.01147563 | Eh |
| Nuclear Repulsion | 992.18700008 | Eh |
| Zero point vibrational energy | 0.17411553 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Dispersion correction | -0.027870853 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.222644 |
| C2 | C3 | 1.482988 |
| C2 | C7 | 1.482988 |
| C3 | C15 | 1.406402 |
| C3 | C4 | 1.403002 |
| C4 | S5 | 1.749202 |
| C4 | C12 | 1.404589 |
| S5 | C6 | 1.749202 |
| C6 | C11 | 1.404587 |
| C6 | C7 | 1.403001 |
| C7 | C8 | 1.406398 |
| C8 | C9 | 1.381488 |
| C8 | H16 | 1.090209 |
| C9 | C10 | 1.400475 |
| C9 | H17 | 1.091341 |
| C10 | C11 | 1.383585 |
| C10 | H18 | 1.091989 |
| C11 | H19 | 1.092301 |
| C12 | C13 | 1.383583 |
| C12 | H20 | 1.092298 |
| C13 | C14 | 1.400476 |
| C13 | H21 | 1.091988 |
| C14 | C15 | 1.381489 |
| C14 | H22 | 1.091342 |
| C15 | H23 | 1.090211 |
Solvation input
| CPCM Dielectric | -0.01273773Eh |
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 | -973.56928854 | Eh |
| Nuclear Repulsion | 995.42039267 | Eh |
| Electronic Energy | -1968.98968121 | Eh |
| One Electron Energy | -3305.87802075 | Eh |
| Two Electron Energy | 1336.88833954 | Eh |
| Potential Energy | -1943.66853470 | Eh |
| Kinetic Energy | 970.09924616 | Eh |
| Virial Ratio | 2.00357700 | |
| Dispersion correction | -0.027870853 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.58633 | 2.17540 | 1.58907 |
| y | 0.00041 | -0.00164 | -0.00123 |
| z | -0.00821 | 0.00968 | 0.00147 |
| μ [Debye] | 4.03911 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -973.56928854 | Eh |
| CPCM Dielectric | -0.01273773 | Eh |
| Nuclear Repulsion | 995.42039267 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Dispersion correction | -0.027870853 | Eh |
Report data
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