GENERAL INFO
| Title: | 4c+_DCM_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330921 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H33O6 |
| Calculation type: | Single point |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H35 | 1.094078 |
| C1 | H36 | 1.093370 |
| C1 | H37 | 1.096584 |
| C1 | C2 | 1.508381 |
| C2 | C34 | 1.390935 |
| C2 | C3 | 1.413305 |
| C3 | C4 | 1.475251 |
| C3 | C29 | 1.411326 |
| C4 | C5 | 1.424177 |
| C4 | C17 | 1.423500 |
| C5 | C14 | 1.436845 |
| C5 | C6 | 1.438259 |
| C6 | C9 | 1.380162 |
| C6 | O7 | 1.343382 |
| O7 | C8 | 1.436550 |
| C8 | H38 | 1.095879 |
| C8 | H40 | 1.090293 |
| C8 | H39 | 1.095599 |
| C9 | H41 | 1.082078 |
| C9 | C10 | 1.401488 |
| C10 | C13 | 1.399041 |
| C10 | O11 | 1.341969 |
| O11 | C12 | 1.441107 |
| C12 | H42 | 1.095053 |
| C12 | H43 | 1.095143 |
| C12 | H44 | 1.089718 |
| C13 | H45 | 1.079734 |
| C13 | C14 | 1.387471 |
| C14 | O15 | 1.340365 |
| O15 | C16 | 1.437732 |
| C16 | H48 | 1.095578 |
| C16 | H47 | 1.095490 |
| C16 | H46 | 1.090114 |
| C17 | C26 | 1.436919 |
| C17 | C18 | 1.438468 |
| C18 | O19 | 1.343370 |
| C18 | C21 | 1.380206 |
| O19 | C20 | 1.436529 |
| C20 | H49 | 1.090292 |
| C20 | H50 | 1.095802 |
| C20 | H51 | 1.095649 |
| C21 | C22 | 1.401449 |
| C21 | H52 | 1.082025 |
| C22 | O23 | 1.341779 |
| C22 | C25 | 1.399051 |
| O23 | C24 | 1.441187 |
| C24 | H53 | 1.089723 |
| C24 | H55 | 1.095144 |
| C24 | H54 | 1.095083 |
| C25 | H56 | 1.079677 |
| C25 | C26 | 1.387339 |
| C26 | O27 | 1.340222 |
| O27 | C28 | 1.437653 |
| C28 | H58 | 1.095560 |
| C28 | H57 | 1.095428 |
| C28 | H59 | 1.090074 |
| C29 | C31 | 1.393023 |
| C29 | C30 | 1.508294 |
| C30 | H60 | 1.094253 |
| C30 | H61 | 1.096491 |
| C30 | H62 | 1.093222 |
| C31 | H63 | 1.088277 |
| C31 | C32 | 1.394586 |
| C32 | C33 | 1.502140 |
| C32 | C34 | 1.396487 |
| C33 | H66 | 1.094714 |
| C33 | H64 | 1.097219 |
| C33 | H65 | 1.093229 |
| C34 | H67 | 1.088612 |
Solvation input
| CPCM Dielectric | -0.06034600Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1537.67208275 | Eh |
| Nuclear Repulsion | 3885.21618908 | Eh |
| Electronic Energy | -5422.88827183 | Eh |
| One Electron Energy | -9800.26273702 | Eh |
| Two Electron Energy | 4377.37446518 | Eh |
| Potential Energy | -3068.36405698 | Eh |
| Kinetic Energy | 1530.69197423 | Eh |
| Virial Ratio | 2.00456010 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.29298 | 0.93513 | 0.64215 |
| y | 0.97978 | -2.24367 | -1.26389 |
| z | 1.37799 | -3.81493 | -2.43694 |
| μ [Debye] | 7.16608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1537.67208275 | Eh |
| Final Single Point Energy | -1537.67032933 | |
| CPCM Dielectric | -0.060346 | Eh |
| Nuclear Repulsion | 3885.21618908 | Eh |
| Zero point vibrational energy | 0.55270165 | Eh |
| Total enthalpy | -1537.08175213 | Eh |
| Final Gibbs free energy | -1537.17795707 | Eh |
Report data
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