GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT exo_THC_Ag_219frag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291968 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C14H19O2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.535777 |
| O1 | C11 | 1.256977 |
| O2 | C14 | 1.287443 |
| O2 | H28 | 0.963006 |
| C3 | C5 | 1.556330 |
| C3 | C6 | 1.542088 |
| C3 | C4 | 1.528676 |
| C3 | H16 | 1.096989 |
| C4 | C9 | 1.496000 |
| C4 | C7 | 1.323882 |
| C5 | C12 | 1.516903 |
| C5 | C13 | 1.513841 |
| C6 | C8 | 1.530061 |
| C6 | H17 | 1.093247 |
| C6 | H18 | 1.089170 |
| C7 | C14 | 1.489378 |
| C7 | C11 | 1.455073 |
| C8 | C10 | 1.523754 |
| C8 | H20 | 1.094785 |
| C8 | H19 | 1.091138 |
| C9 | C33 | 1.535098 |
| C9 | H30 | 1.095176 |
| C9 | H29 | 1.092488 |
| C10 | C33 | 1.525117 |
| C10 | H31 | 1.094737 |
| C10 | H32 | 1.091244 |
| C11 | C15 | 1.411764 |
| C12 | H22 | 1.090577 |
| C12 | H21 | 1.088634 |
| C12 | H23 | 1.088369 |
| C13 | H26 | 1.089285 |
| C13 | H24 | 1.088626 |
| C13 | H25 | 1.087681 |
| C14 | C15 | 1.393541 |
| C15 | H27 | 1.076240 |
| C33 | H35 | 1.094124 |
| C33 | H34 | 1.090561 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -690.91956222 | Eh |
| Nuclear Repulsion | 1167.30037812 | Eh |
| Electronic Energy | -1858.21994034 | Eh |
| One Electron Energy | -3239.80988086 | Eh |
| Two Electron Energy | 1381.58994052 | Eh |
| Potential Energy | -1381.34358764 | Eh |
| Kinetic Energy | 690.42402541 | Eh |
| Virial Ratio | 2.00071773 | |
| DLPNO-CCSD(T) CCSD Energy | -693.75484747 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -693.8785346 | |
| T1 diagnostic | 0.012048583 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.62234 | 20.20054 | 0.57821 |
| y | 3.74611 | -4.31447 | -0.56836 |
| z | 2.05856 | -1.78910 | 0.26946 |
| μ [Debye] | 2.17167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -690.91956222 | Eh |
| Nuclear Repulsion | 1167.30037812 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -693.75484747 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -693.8785346 |
Report data
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