GENERAL INFO
| Title: | 43_FREQ_LibXC_MN15__DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486270 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O3S2 |
| Calculation type: | Single point Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O5 | 1.431965 |
| S1 | C22 | 1.747343 |
| S1 | N4 | 1.562050 |
| S1 | N9 | 1.609832 |
| S2 | N4 | 1.616960 |
| S2 | O10 | 1.477386 |
| S2 | C3 | 1.866092 |
| C3 | N14 | 1.311260 |
| C3 | N9 | 1.306132 |
| C6 | N14 | 1.462534 |
| C6 | C11 | 1.518859 |
| C6 | H7 | 1.092625 |
| C6 | H8 | 1.087790 |
| C11 | H13 | 1.088372 |
| C11 | H12 | 1.097590 |
| C11 | O15 | 1.411018 |
| N14 | C19 | 1.464508 |
| O15 | C16 | 1.412202 |
| C16 | C19 | 1.517446 |
| C16 | H17 | 1.088404 |
| C16 | H18 | 1.097412 |
| C19 | H20 | 1.086642 |
| C19 | H21 | 1.092944 |
| C22 | C30 | 1.391897 |
| C22 | C23 | 1.387874 |
| C23 | C25 | 1.388867 |
| C23 | H24 | 1.081699 |
| C25 | H26 | 1.083583 |
| C25 | C27 | 1.393993 |
| C27 | C32 | 1.499981 |
| C27 | C28 | 1.399414 |
| C28 | H29 | 1.083752 |
| C28 | C30 | 1.383273 |
| C30 | H31 | 1.085147 |
| C32 | H33 | 1.090454 |
| C32 | H34 | 1.089095 |
| C32 | H35 | 1.092202 |
Solvation input
| CPCM Dielectric | -0.03211298433478Eh |
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 | -1651.71314734255952 | Eh |
| Nuclear Repulsion | 1958.79714117132585 | Eh |
| Electronic Energy | -3610.47818269970912 | Eh |
| One Electron Energy | -6160.01643414124283 | Eh |
| Two Electron Energy | 2549.53825144153370 | Eh |
| Potential Energy | -3295.80854971499639 | Eh |
| Kinetic Energy | 1644.09540237243687 | Eh |
| Virial Ratio | 2.00463339594474 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.823342827 | -9.526278041 | 2.297064786 |
| y | 5.630490532 | -4.853178764 | 0.777311767 |
| z | -7.482264246 | 7.085084727 | -0.397179519 |
| μ [Debye] | 6.246037026 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1651.71314734 | Eh |
| Final Single Point Energy | -1651.71314734 | Eh |
| CPCM Dielectric | -0.03211298 | Eh |
| Nuclear Repulsion | 1958.79714117 | Eh |
| Zero point vibrational energy | 0.27243797 | Eh |
| Total enthalpy | -1651.42129158 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02785994 | Eh |
| Rotational entropy | 0.01632945 | Eh |
| Translational entropy | 0.02048902 | Eh |
| Final entropy | 0.06467841 | Eh |
| Final Gibbs free energy | -1651.48596999 | Eh |
Report data
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