GENERAL INFO
| Title: | /Benzylium/DLPNO-CCSDT pOEt_Benzylium_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197807 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H11O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.429466 |
| C1 | C6 | 1.427996 |
| C1 | O14 | 1.289040 |
| C2 | C3 | 1.346409 |
| C2 | H7 | 1.081207 |
| C3 | C4 | 1.445349 |
| C3 | H8 | 1.083102 |
| C4 | C5 | 1.443319 |
| C4 | C11 | 1.347038 |
| C5 | C6 | 1.350897 |
| C5 | H9 | 1.083378 |
| C6 | H10 | 1.079277 |
| C11 | H12 | 1.083503 |
| C11 | H13 | 1.083444 |
| O14 | C15 | 1.457845 |
| C15 | C18 | 1.509281 |
| C15 | H16 | 1.089820 |
| C15 | H17 | 1.086408 |
| C18 | H20 | 1.090385 |
| C18 | H19 | 1.089848 |
| C18 | H21 | 1.088925 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -421.98928360 | Eh |
| Nuclear Repulsion | 497.43887680 | Eh |
| Electronic Energy | -919.42816040 | Eh |
| One Electron Energy | -1545.44082403 | Eh |
| Two Electron Energy | 626.01266363 | Eh |
| Potential Energy | -843.62283666 | Eh |
| Kinetic Energy | 421.63355305 | Eh |
| Virial Ratio | 2.00084370 | |
| DLPNO-CCSD(T) CCSD Energy | -423.6877009 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -423.76522818 | |
| T1 diagnostic | 0.013774419 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.48280 | 5.73755 | 1.25476 |
| y | -3.60180 | 2.95933 | -0.64247 |
| z | 1.35024 | -1.40719 | -0.05695 |
| μ [Debye] | 3.58603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -421.9892836 | Eh |
| Nuclear Repulsion | 497.4388768 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -423.6877009 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -423.76522818 |
Report data
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