GENERAL INFO
| Title: | /pa dlpno_ccsdt_anion_13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/449029 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C5H3O3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) tightpno |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.242855 |
| C2 | C4 | 1.531677 |
| C2 | O3 | 1.248250 |
| C4 | C5 | 1.358348 |
| C4 | O8 | 1.366630 |
| C5 | H9 | 1.075042 |
| C5 | C6 | 1.430321 |
| C6 | C7 | 1.354555 |
| C6 | H10 | 1.077861 |
| C7 | O8 | 1.351192 |
| C7 | H11 | 1.076386 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -415.87071781306986 | Eh |
| Nuclear Repulsion | 338.99063558834206 | Eh |
| Electronic Energy | -754.86130872571334 | Eh |
| One Electron Energy | -1252.40507904589276 | Eh |
| Two Electron Energy | 497.54377032017942 | Eh |
| Potential Energy | -831.38548785191892 | Eh |
| Kinetic Energy | 415.51477003884901 | Eh |
| Virial Ratio | 2.00085664289187 | |
| DLPNO-CCSD(T) CCSD Energy | -417.45759137 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -417.53567098 | |
| T1 diagnostic | 0.015092626 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.694243746 | 2.312125938 | -3.382117807 |
| y | 1.125468365 | -0.801708777 | 0.323759588 |
| z | 2.448681619 | -1.753989861 | 0.694691758 |
| μ [Debye] | 8.814630687 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -415.87071781 | Eh |
| Final Single Point Energy | -417.53567098 | Eh |
| Nuclear Repulsion | 338.99063559 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -417.45759137 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -417.53567098 |
Report data
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