GENERAL INFO
| Title: | 7a_S0_Opt_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485548 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C14H14O2S2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.420128 |
| C1 | H11 | 1.086048 |
| C1 | H12 | 1.091771 |
| C1 | H10 | 1.091853 |
| O2 | C3 | 1.350344 |
| C3 | C9 | 1.392456 |
| C3 | C4 | 1.400130 |
| C4 | H14 | 1.082456 |
| C4 | C5 | 1.378719 |
| C5 | C6 | 1.398202 |
| C5 | H30 | 1.082994 |
| C6 | S7 | 1.767941 |
| C6 | C8 | 1.389020 |
| S7 | S23 | 2.073357 |
| C8 | H15 | 1.083176 |
| C8 | C9 | 1.391149 |
| C9 | H13 | 1.080149 |
| H16 | C21 | 1.083214 |
| C17 | H28 | 1.091794 |
| C17 | O18 | 1.420148 |
| C17 | H27 | 1.086072 |
| C17 | H26 | 1.091740 |
| O18 | C19 | 1.350508 |
| C19 | C25 | 1.395436 |
| C19 | C20 | 1.397142 |
| C20 | H32 | 1.082453 |
| C20 | C21 | 1.381153 |
| C21 | C22 | 1.397304 |
| C22 | C24 | 1.390345 |
| C22 | S23 | 1.768051 |
| C24 | C25 | 1.388407 |
| C24 | H31 | 1.083009 |
| C25 | H29 | 1.080210 |
Solvation input
| CPCM Dielectric | -0.01698703300291Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| S | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1488.71256872943809 | Eh |
| Nuclear Repulsion | 1478.18054324537366 | Eh |
| Electronic Energy | -2966.87613751679055 | Eh |
| One Electron Energy | -4978.73162834638697 | Eh |
| Two Electron Energy | 2011.85549082959665 | Eh |
| Potential Energy | -2972.74306277432061 | Eh |
| Kinetic Energy | 1484.03049404488229 | Eh |
| Virial Ratio | 2.00315497201934 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.096871599 | 4.853181331 | -1.243690268 |
| y | 5.343820516 | -4.578620722 | 0.765199794 |
| z | 16.225752475 | -14.292003812 | 1.933748663 |
| μ [Debye] | 6.159170504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1488.71256873 | Eh |
| Dispersion correction | -0.00177369 | Eh |
| Final Single Point Energy | -1488.7178693 | Eh |
| CPCM Dielectric | -0.01698703 | Eh |
| Nuclear Repulsion | 1478.18054325 | Eh |
| Zero point vibrational energy | 0.25144617 | Eh |
| Total enthalpy | -1488.44831384 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02543457 | Eh |
| Rotational entropy | 0.01627456 | Eh |
| Translational entropy | 0.02032127 | Eh |
| Final entropy | 0.0620304 | Eh |
| Final Gibbs free energy | -1488.51034423 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.420128 |
| C1 | H11 | 1.086048 |
| C1 | H12 | 1.091771 |
| C1 | H10 | 1.091853 |
| O2 | C3 | 1.350344 |
| C3 | C9 | 1.392456 |
| C3 | C4 | 1.400130 |
| C4 | H14 | 1.082456 |
| C4 | C5 | 1.378719 |
| C5 | C6 | 1.398202 |
| C5 | H30 | 1.082994 |
| C6 | S7 | 1.767941 |
| C6 | C8 | 1.389020 |
| S7 | S23 | 2.073357 |
| C8 | H15 | 1.083176 |
| C8 | C9 | 1.391149 |
| C9 | H13 | 1.080149 |
| H16 | C21 | 1.083214 |
| C17 | H28 | 1.091794 |
| C17 | O18 | 1.420148 |
| C17 | H27 | 1.086072 |
| C17 | H26 | 1.091740 |
| O18 | C19 | 1.350508 |
| C19 | C25 | 1.395436 |
| C19 | C20 | 1.397142 |
| C20 | H32 | 1.082453 |
| C20 | C21 | 1.381153 |
| C21 | C22 | 1.397304 |
| C22 | C24 | 1.390345 |
| C22 | S23 | 1.768051 |
| C24 | C25 | 1.388407 |
| C24 | H31 | 1.083009 |
| C25 | H29 | 1.080210 |
Solvation input
| CPCM Dielectric | -0.01683312396577Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| S | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1488.80281574867854 | Eh |
| Nuclear Repulsion | 1498.17194392548890 | Eh |
| Electronic Energy | -2986.95792930877906 | Eh |
| One Electron Energy | -5018.48330883279959 | Eh |
| Two Electron Energy | 2031.52537952402054 | Eh |
| Potential Energy | -2973.59137213783652 | Eh |
| Kinetic Energy | 1484.78855638915797 | Eh |
| Virial Ratio | 2.00270358990999 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.096871599 | 4.841814677 | -1.255056922 |
| y | 5.343820516 | -4.575314831 | 0.768505685 |
| z | 16.225752475 | -14.289302162 | 1.936450313 |
| μ [Debye] | 6.182167282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1488.80281575 | Eh |
| Dispersion correction | -0.00177369 | Eh |
| Final Single Point Energy | -1488.80458944 | Eh |
| CPCM Dielectric | -0.01683312 | Eh |
| Nuclear Repulsion | 1498.17194393 | Eh |
Report data
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