GENERAL INFO
| Title: | 4b+_DCM_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330933 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C25H27O6 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C31 | 1.386717 |
| C1 | H32 | 1.086701 |
| C1 | C2 | 1.403071 |
| C2 | C28 | 1.403089 |
| C2 | C3 | 1.465591 |
| C3 | C16 | 1.425967 |
| C3 | C4 | 1.425781 |
| C4 | C5 | 1.439358 |
| C4 | C13 | 1.434078 |
| C5 | O6 | 1.342305 |
| C5 | C8 | 1.380098 |
| O6 | C7 | 1.437317 |
| C7 | H33 | 1.095453 |
| C7 | H34 | 1.095632 |
| C7 | H35 | 1.090102 |
| C8 | C9 | 1.403308 |
| C8 | H36 | 1.082143 |
| C9 | C12 | 1.397982 |
| C9 | O10 | 1.341804 |
| O10 | C11 | 1.440939 |
| C11 | H38 | 1.095189 |
| C11 | H37 | 1.089719 |
| C11 | H39 | 1.095019 |
| C12 | H40 | 1.079888 |
| C12 | C13 | 1.387539 |
| C13 | O14 | 1.341995 |
| O14 | C15 | 1.437381 |
| C15 | H42 | 1.095562 |
| C15 | H41 | 1.090134 |
| C15 | H43 | 1.095612 |
| C16 | C25 | 1.433798 |
| C16 | C17 | 1.439114 |
| C17 | C20 | 1.379879 |
| C17 | O18 | 1.342464 |
| O18 | C19 | 1.437337 |
| C19 | H44 | 1.095584 |
| C19 | H45 | 1.090138 |
| C19 | H46 | 1.095546 |
| C20 | H47 | 1.081999 |
| C20 | C21 | 1.403326 |
| C21 | O22 | 1.341666 |
| C21 | C24 | 1.397923 |
| O22 | C23 | 1.440898 |
| C23 | H50 | 1.095165 |
| C23 | H48 | 1.094938 |
| C23 | H49 | 1.089720 |
| C24 | H51 | 1.079935 |
| C24 | C25 | 1.387742 |
| C25 | O26 | 1.342090 |
| O26 | C27 | 1.437238 |
| C27 | H52 | 1.095623 |
| C27 | H53 | 1.095573 |
| C27 | H54 | 1.090093 |
| C28 | H55 | 1.086666 |
| C28 | C29 | 1.386820 |
| C29 | H56 | 1.086222 |
| C29 | C30 | 1.395170 |
| C30 | H57 | 1.086327 |
| C30 | C31 | 1.395201 |
| C31 | H58 | 1.086225 |
Solvation input
| CPCM Dielectric | -0.06018840Eh |
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 | -1419.76196792 | Eh |
| Nuclear Repulsion | 3251.96453626 | Eh |
| Electronic Energy | -4671.72650417 | Eh |
| One Electron Energy | -8379.64068447 | Eh |
| Two Electron Energy | 3707.91418030 | Eh |
| Potential Energy | -2833.19607285 | Eh |
| Kinetic Energy | 1413.43410494 | Eh |
| Virial Ratio | 2.00447694 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.40454 | -0.22382 | 0.18072 |
| y | -0.50069 | 0.29325 | -0.20744 |
| z | 0.15039 | -0.12095 | 0.02945 |
| μ [Debye] | 0.70330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.76196792 | Eh |
| Final Single Point Energy | -1419.75922451 | |
| CPCM Dielectric | -0.0601884 | Eh |
| Nuclear Repulsion | 3251.96453626 | Eh |
Report data
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