GENERAL INFO
| Title: | L2- opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486495 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C8H8BrN4S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C9 | 1.916344 |
| S2 | C22 | 1.726994 |
| N3 | C16 | 1.341114 |
| N3 | C9 | 1.313094 |
| N4 | N5 | 1.377302 |
| N4 | C17 | 1.282673 |
| N5 | C22 | 1.328161 |
| N6 | C22 | 1.365162 |
| N6 | H7 | 1.005422 |
| N6 | H8 | 1.008748 |
| C9 | C10 | 1.382694 |
| C10 | C12 | 1.390182 |
| C10 | H11 | 1.081661 |
| C12 | C14 | 1.382931 |
| C12 | H13 | 1.084637 |
| C14 | C16 | 1.397066 |
| C14 | H15 | 1.081331 |
| C16 | C17 | 1.488343 |
| C17 | C18 | 1.501844 |
| C18 | H19 | 1.091685 |
| C18 | H21 | 1.094742 |
| C18 | H20 | 1.088395 |
Solvation input
| CPCM Dielectric | -0.09931566424484Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| S | 2.4900 |
| N | 1.8900 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3501.41181078798127 | Eh |
| Nuclear Repulsion | 1178.16705602841262 | Eh |
| Electronic Energy | -4679.47847924111466 | Eh |
| One Electron Energy | -7210.12566179685928 | Eh |
| Two Electron Energy | 2530.64718255574462 | Eh |
| Potential Energy | -6996.61178785147968 | Eh |
| Kinetic Energy | 3495.19997706349795 | Eh |
| Virial Ratio | 2.00177724701455 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.951110382 | -12.409913666 | -3.458803283 |
| y | 38.969427766 | -42.580881056 | -3.611453290 |
| z | 22.416151154 | -29.902940162 | -7.486789008 |
| μ [Debye] | 22.884360138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3501.41181079 | Eh |
| Dispersion correction | -0.04696799 | Eh |
| Final Single Point Energy | -3501.46756586 | Eh |
| CPCM Dielectric | -0.09931566 | Eh |
| Nuclear Repulsion | 1178.16705603 | Eh |
| Zero point vibrational energy | 0.1574757 | Eh |
| Total enthalpy | -3501.29535044 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01958374 | Eh |
| Rotational entropy | 0.01599428 | Eh |
| Translational entropy | 0.02028914 | Eh |
| Final entropy | 0.05586715 | Eh |
| Final Gibbs free energy | -3501.35121759 | Eh |
Report data
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