GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBC_Ag_231frag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291984 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C15H19O2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.354727 |
| O1 | C3 | 1.319278 |
| O2 | C12 | 1.335416 |
| O2 | H32 | 0.959740 |
| C3 | C33 | 1.479898 |
| C3 | C4 | 1.376973 |
| C4 | C8 | 1.384428 |
| C4 | H17 | 1.079110 |
| C5 | C6 | 1.410230 |
| C5 | C10 | 1.376143 |
| C6 | C12 | 1.423920 |
| C6 | C8 | 1.392122 |
| C7 | C9 | 1.501084 |
| C7 | C13 | 1.405161 |
| C7 | C10 | 1.389143 |
| C8 | H18 | 1.082879 |
| C9 | C11 | 1.536924 |
| C9 | H19 | 1.091672 |
| C9 | H20 | 1.091065 |
| C10 | H21 | 1.081108 |
| C11 | C14 | 1.524777 |
| C11 | H23 | 1.092821 |
| C11 | H22 | 1.092329 |
| C12 | C13 | 1.372769 |
| C13 | H24 | 1.083574 |
| C14 | C15 | 1.527657 |
| C14 | H26 | 1.096195 |
| C14 | H25 | 1.094742 |
| C15 | C16 | 1.524327 |
| C15 | H28 | 1.093707 |
| C15 | H27 | 1.092019 |
| C16 | H30 | 1.092764 |
| C16 | H31 | 1.091081 |
| C16 | H29 | 1.089624 |
| C33 | H36 | 1.091013 |
| C33 | H35 | 1.090952 |
| C33 | H34 | 1.085831 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -728.88659420 | Eh |
| Nuclear Repulsion | 1181.73176393 | Eh |
| Electronic Energy | -1910.61835813 | Eh |
| One Electron Energy | -3319.48532298 | Eh |
| Two Electron Energy | 1408.86696484 | Eh |
| Potential Energy | -1457.22658822 | Eh |
| Kinetic Energy | 728.33999402 | Eh |
| Virial Ratio | 2.00075047 | |
| DLPNO-CCSD(T) CCSD Energy | -731.84665204 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -731.98087033 | |
| T1 diagnostic | 0.012791900 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.50138 | -21.94102 | -2.43964 |
| y | 10.12965 | -10.48453 | -0.35488 |
| z | -3.37048 | 3.41428 | 0.04380 |
| μ [Debye] | 6.26734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -728.8865942 | Eh |
| Final Single Point Energy | -731.98087033 | |
| Nuclear Repulsion | 1181.73176393 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -731.84665204 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -731.98087033 |
Report data
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