GENERAL INFO
| Title: | 31_FREQ_BP86_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486252 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H17N3OS2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O3 | 1.469107 |
| S1 | C6 | 1.778706 |
| S1 | N4 | 1.585149 |
| S1 | N7 | 1.648930 |
| S2 | C5 | 1.787630 |
| S2 | N4 | 1.706910 |
| C5 | N10 | 1.338969 |
| C5 | N7 | 1.326084 |
| C6 | C17 | 1.401371 |
| C6 | C8 | 1.397582 |
| C8 | C12 | 1.396740 |
| C8 | H9 | 1.089431 |
| N10 | H11 | 1.017586 |
| N10 | C23 | 1.495935 |
| C12 | H13 | 1.091868 |
| C12 | C14 | 1.403668 |
| C14 | C15 | 1.408349 |
| C14 | C19 | 1.505324 |
| C15 | C17 | 1.392178 |
| C15 | H16 | 1.092031 |
| C17 | H18 | 1.090211 |
| C19 | H22 | 1.101304 |
| C19 | H21 | 1.100097 |
| C19 | H20 | 1.097363 |
| C23 | C24 | 1.537396 |
| C23 | C32 | 1.535006 |
| C23 | C28 | 1.537691 |
| C24 | H26 | 1.099124 |
| C24 | H27 | 1.097399 |
| C24 | H25 | 1.099356 |
| C28 | H31 | 1.099355 |
| C28 | H30 | 1.099255 |
| C28 | H29 | 1.097292 |
| C32 | H34 | 1.097658 |
| C32 | H33 | 1.100220 |
| C32 | H35 | 1.100187 |
Solvation input
| CPCM Dielectric | -0.02738392001530Eh |
Parameters: |
|
| Epsilon | 47.3810 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| O | 1.8240 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1503.73821673745920 | Eh |
| Nuclear Repulsion | 1634.90836775170442 | Eh |
| Electronic Energy | -3138.61920056914823 | Eh |
| One Electron Energy | -5310.23917116482789 | Eh |
| Two Electron Energy | 2171.61997059567966 | Eh |
| Potential Energy | -3002.40430734425900 | Eh |
| Kinetic Energy | 1498.66609060680003 | Eh |
| Virial Ratio | 2.00338442709984 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.631320548 | -15.703979945 | 1.927340603 |
| y | 9.504845961 | -7.217187835 | 2.287658126 |
| z | 13.390821225 | -12.593587315 | 0.797233910 |
| μ [Debye] | 7.868744615 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1503.73821674 | Eh |
| Final Single Point Energy | -1503.73821674 | Eh |
| CPCM Dielectric | -0.02738392 | Eh |
| Nuclear Repulsion | 1634.90836775 | Eh |
| Zero point vibrational energy | 0.27057016 | Eh |
| Total enthalpy | -1503.44703997 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02991786 | Eh |
| Rotational entropy | 0.01616245 | Eh |
| Translational entropy | 0.0203466 | Eh |
| Final entropy | 0.06642691 | Eh |
| Final Gibbs free energy | -1503.51346689 | Eh |
Report data
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