GENERAL INFO
| Title: | 4b-H_DCM_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337162 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C25H28O6 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.393296 |
| C1 | C6 | 1.394637 |
| C1 | H32 | 1.086809 |
| C2 | C3 | 1.398672 |
| C2 | C7 | 1.522947 |
| C3 | C4 | 1.390023 |
| C3 | H33 | 1.088740 |
| C4 | H34 | 1.087082 |
| C4 | C5 | 1.395490 |
| C5 | H35 | 1.086635 |
| C5 | C6 | 1.391921 |
| C6 | H36 | 1.087139 |
| C7 | H37 | 1.095164 |
| C7 | C8 | 1.525383 |
| C7 | C20 | 1.520710 |
| C8 | C9 | 1.408546 |
| C8 | C13 | 1.403103 |
| C9 | C10 | 1.395433 |
| C9 | O18 | 1.358527 |
| C10 | C11 | 1.394127 |
| C10 | H38 | 1.082413 |
| C11 | O16 | 1.366972 |
| C11 | C12 | 1.391594 |
| C12 | C13 | 1.400861 |
| C12 | H39 | 1.079971 |
| C13 | O14 | 1.366698 |
| O14 | C15 | 1.429591 |
| C15 | H40 | 1.097020 |
| C15 | H42 | 1.097161 |
| C15 | H41 | 1.091237 |
| O16 | C17 | 1.430960 |
| C17 | H44 | 1.091030 |
| C17 | H45 | 1.097275 |
| C17 | H43 | 1.097243 |
| O18 | C19 | 1.427927 |
| C19 | H46 | 1.091591 |
| C19 | H48 | 1.097514 |
| C19 | H47 | 1.097302 |
| C20 | C25 | 1.408600 |
| C20 | C21 | 1.400338 |
| C21 | C22 | 1.402612 |
| C21 | O30 | 1.360059 |
| C22 | C23 | 1.391712 |
| C22 | H49 | 1.080066 |
| C23 | C24 | 1.395413 |
| C23 | O28 | 1.366009 |
| C24 | C25 | 1.392940 |
| C24 | H50 | 1.082409 |
| C25 | O26 | 1.365210 |
| O26 | C27 | 1.430553 |
| C27 | H52 | 1.096909 |
| C27 | H53 | 1.091032 |
| C27 | H51 | 1.096816 |
| O28 | C29 | 1.431212 |
| C29 | H56 | 1.091011 |
| C29 | H55 | 1.097114 |
| C29 | H54 | 1.097159 |
| O30 | C31 | 1.428138 |
| C31 | H59 | 1.097260 |
| C31 | H58 | 1.091681 |
| C31 | H57 | 1.097356 |
Solvation input
| CPCM Dielectric | -0.02954480Eh |
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 | -1420.53095861 | Eh |
| Nuclear Repulsion | 3269.63512789 | Eh |
| Electronic Energy | -4690.16608651 | Eh |
| One Electron Energy | -8444.14232307 | Eh |
| Two Electron Energy | 3753.97623657 | Eh |
| Potential Energy | -2834.66656003 | Eh |
| Kinetic Energy | 1414.13560142 | Eh |
| Virial Ratio | 2.00452245 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.08224 | 0.03362 | -0.04862 |
| y | 8.58828 | -6.58265 | 2.00563 |
| z | -1.33050 | 1.19537 | -0.13513 |
| μ [Debye] | 5.11097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1420.53095861 | Eh |
| Final Single Point Energy | -1420.52725922 | |
| CPCM Dielectric | -0.0295448 | Eh |
| Nuclear Repulsion | 3269.63512789 | Eh |
Report data
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