GENERAL INFO
| Title: | 29_FREQ_O3LYP_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486326 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H10N2OS3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( O3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N8 | 1.626425 |
| S1 | C15 | 1.749128 |
| S1 | O4 | 1.442151 |
| S1 | N6 | 1.563105 |
| S2 | N6 | 1.656222 |
| S2 | C5 | 1.723394 |
| S3 | C7 | 1.717105 |
| S3 | C13 | 1.692636 |
| C5 | N8 | 1.309754 |
| C5 | C7 | 1.431940 |
| C7 | C9 | 1.376769 |
| C9 | H10 | 1.082590 |
| C9 | C11 | 1.401011 |
| C11 | C13 | 1.368780 |
| C11 | H12 | 1.081498 |
| C13 | H14 | 1.080190 |
| C15 | C16 | 1.385460 |
| C15 | C23 | 1.388556 |
| C16 | C18 | 1.382712 |
| C16 | H17 | 1.081793 |
| C18 | H19 | 1.084132 |
| C18 | C20 | 1.391079 |
| C20 | C21 | 1.394816 |
| C20 | C25 | 1.490077 |
| C21 | H22 | 1.084341 |
| C21 | C23 | 1.378908 |
| C23 | H24 | 1.082784 |
| C25 | H26 | 1.091360 |
| C25 | H27 | 1.089429 |
| C25 | H28 | 1.093820 |
Solvation input
| CPCM Dielectric | -0.02148854537516Eh |
Parameters: |
|
| Epsilon | 47.3810 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1840.90331091132407 | Eh |
| Nuclear Repulsion | 1665.94964789696405 | Eh |
| Electronic Energy | -3506.83146870541668 | Eh |
| One Electron Energy | -5843.53126473222892 | Eh |
| Two Electron Energy | 2336.69979602681224 | Eh |
| Potential Energy | -3678.23985357406673 | Eh |
| Kinetic Energy | 1837.33654266274266 | Eh |
| Virial Ratio | 2.00194127105501 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.340689601 | -5.880793379 | -0.540103778 |
| y | -16.362945905 | 14.062135896 | -2.300810009 |
| z | -8.465592679 | 9.574148374 | 1.108555695 |
| μ [Debye] | 6.635180756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1840.90331091 | Eh |
| Final Single Point Energy | -1840.90331091 | Eh |
| CPCM Dielectric | -0.02148855 | Eh |
| Nuclear Repulsion | 1665.9496479 | Eh |
| Zero point vibrational energy | 0.19780601 | Eh |
| Total enthalpy | -1840.68816698 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02423539 | Eh |
| Rotational entropy | 0.0162184 | Eh |
| Translational entropy | 0.02040051 | Eh |
| Final entropy | 0.0608543 | Eh |
| Final Gibbs free energy | -1840.74902128 | Eh |
Report data
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