GENERAL INFO
| Title: | 24_FREQ_TPSSH-D4_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486306 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C15H14N2O2S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N7 | 1.641232 |
| S1 | O5 | 1.452963 |
| S1 | N4 | 1.573719 |
| S1 | C6 | 1.755396 |
| S2 | N4 | 1.678943 |
| S2 | C3 | 1.737384 |
| C3 | C21 | 1.451100 |
| C3 | N7 | 1.315228 |
| C6 | C8 | 1.394432 |
| C6 | C15 | 1.390960 |
| C8 | H9 | 1.082809 |
| C8 | C10 | 1.385274 |
| C10 | H11 | 1.084374 |
| C10 | C12 | 1.401255 |
| C12 | C13 | 1.397392 |
| C12 | C17 | 1.502489 |
| C13 | H14 | 1.084243 |
| C13 | C15 | 1.389338 |
| C15 | H16 | 1.081864 |
| C17 | H20 | 1.094803 |
| C17 | H18 | 1.090629 |
| C17 | H19 | 1.092167 |
| C21 | C30 | 1.405390 |
| C21 | C22 | 1.399406 |
| C22 | C24 | 1.384965 |
| C22 | H23 | 1.085152 |
| C24 | H25 | 1.080933 |
| C24 | C26 | 1.400455 |
| C26 | O27 | 1.350147 |
| C26 | C28 | 1.402917 |
| O27 | C32 | 1.435603 |
| C28 | C30 | 1.378646 |
| C28 | H29 | 1.083260 |
| C30 | H31 | 1.082558 |
| C32 | H33 | 1.092415 |
| C32 | H34 | 1.087083 |
| C32 | H35 | 1.092409 |
Solvation input
| CPCM Dielectric | -0.02490763588104Eh |
Parameters: |
|
| Epsilon | 47.3810 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1636.73592232507167 | Eh |
| Nuclear Repulsion | 1868.68579867223229 | Eh |
| Electronic Energy | -3505.39681500594725 | Eh |
| One Electron Energy | -5956.42672128849881 | Eh |
| Two Electron Energy | 2451.02990628255156 | Eh |
| Potential Energy | -3268.20467364141177 | Eh |
| Kinetic Energy | 1631.46875131634010 | Eh |
| Virial Ratio | 2.00322848415238 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.633771315 | -9.329127470 | 2.304643845 |
| y | 8.884291358 | -8.572534265 | 0.311757092 |
| z | 6.397158055 | -4.377317723 | 2.019840332 |
| μ [Debye] | 7.829534466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1636.73592233 | Eh |
| Dispersion correction | -0.06477769 | Eh |
| Final Single Point Energy | -1636.80070002 | Eh |
| CPCM Dielectric | -0.02490764 | Eh |
| Nuclear Repulsion | 1868.68579867 | Eh |
| Zero point vibrational energy | 0.26297553 | Eh |
| Total enthalpy | -1636.51728315 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02986242 | Eh |
| Rotational entropy | 0.01666165 | Eh |
| Translational entropy | 0.02051152 | Eh |
| Final entropy | 0.06703559 | Eh |
| Final Gibbs free energy | -1636.58431874 | Eh |
Report data
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