GENERAL INFO
| Title: | 4a-H_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337147 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H34O9 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H38 | 1.092460 |
| C1 | H39 | 1.099942 |
| C1 | O2 | 1.416135 |
| C1 | H40 | 1.099073 |
| O2 | C3 | 1.361129 |
| C3 | C4 | 1.402699 |
| C3 | C12 | 1.397131 |
| C4 | H41 | 1.079995 |
| C4 | C5 | 1.390493 |
| C5 | C6 | 1.392165 |
| C5 | O10 | 1.370647 |
| C6 | H42 | 1.081884 |
| C6 | C7 | 1.392579 |
| C7 | C12 | 1.405090 |
| C7 | O8 | 1.366792 |
| O8 | C9 | 1.419388 |
| C9 | H44 | 1.091734 |
| C9 | H43 | 1.098774 |
| C9 | H45 | 1.098510 |
| O10 | C11 | 1.419568 |
| C11 | H48 | 1.091849 |
| C11 | H46 | 1.099248 |
| C11 | H47 | 1.099109 |
| C12 | C13 | 1.522239 |
| C13 | H49 | 1.094037 |
| C13 | C26 | 1.522044 |
| C13 | C14 | 1.522660 |
| C14 | C19 | 1.404224 |
| C14 | C15 | 1.398001 |
| C15 | C16 | 1.401476 |
| C15 | O24 | 1.368693 |
| C16 | C17 | 1.390583 |
| C16 | H50 | 1.079766 |
| C17 | O22 | 1.370585 |
| C17 | C18 | 1.391879 |
| C18 | H51 | 1.081983 |
| C18 | C19 | 1.394154 |
| C19 | O20 | 1.359355 |
| O20 | C21 | 1.417169 |
| C21 | H52 | 1.099411 |
| C21 | H53 | 1.092337 |
| C21 | H54 | 1.098701 |
| O22 | C23 | 1.419727 |
| C23 | H56 | 1.091837 |
| C23 | H55 | 1.099193 |
| C23 | H57 | 1.099186 |
| O24 | C25 | 1.417831 |
| C25 | H60 | 1.091813 |
| C25 | H58 | 1.099220 |
| C25 | H59 | 1.098956 |
| C26 | C35 | 1.397148 |
| C26 | C27 | 1.404859 |
| C27 | C30 | 1.392508 |
| C27 | O28 | 1.367088 |
| O28 | C29 | 1.419333 |
| C29 | H61 | 1.091770 |
| C29 | H62 | 1.098468 |
| C29 | H63 | 1.098783 |
| C30 | C31 | 1.391826 |
| C30 | H64 | 1.081828 |
| C31 | O32 | 1.370548 |
| C31 | C34 | 1.390597 |
| O32 | C33 | 1.419565 |
| C33 | H66 | 1.091852 |
| C33 | H67 | 1.099133 |
| C33 | H65 | 1.099279 |
| C34 | H68 | 1.079842 |
| C34 | C35 | 1.402686 |
| C35 | O36 | 1.361242 |
| O36 | C37 | 1.415778 |
| C37 | H71 | 1.099786 |
| C37 | H69 | 1.099180 |
| C37 | H70 | 1.092353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1764.02207439 | Eh |
| Nuclear Repulsion | 4547.97781316 | Eh |
| Electronic Energy | -6311.99988755 | Eh |
| One Electron Energy | -11464.75073721 | Eh |
| Two Electron Energy | 5152.75084966 | Eh |
| Potential Energy | -3520.31330221 | Eh |
| Kinetic Energy | 1756.29122782 | Eh |
| Virial Ratio | 2.00440180 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23597 | -0.17998 | 0.05599 |
| y | 4.81289 | -4.16660 | 0.64629 |
| z | 3.38663 | -3.05314 | 0.33349 |
| μ [Debye] | 1.85402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1764.02207439 | Eh |
| Final Single Point Energy | -1764.01180051 | |
| Nuclear Repulsion | 4547.97781316 | Eh |
Report data
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