GENERAL INFO
| Title: | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_1mer |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254889 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C3H9O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.498738 |
| C1 | H2 | 1.090711 |
| C1 | H4 | 1.090534 |
| C1 | H3 | 1.089051 |
| C5 | O11 | 1.583640 |
| C5 | C7 | 1.498737 |
| C5 | H6 | 1.089264 |
| C7 | H10 | 1.090712 |
| C7 | H9 | 1.090535 |
| C7 | H8 | 1.089050 |
| O11 | H13 | 0.968246 |
| O11 | H12 | 0.968245 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -193.52535708 | Eh |
| Nuclear Repulsion | 142.15599582 | Eh |
| Electronic Energy | -335.68135289 | Eh |
| One Electron Energy | -536.02773114 | Eh |
| Two Electron Energy | 200.34637825 | Eh |
| Potential Energy | -386.88000399 | Eh |
| Kinetic Energy | 193.35464691 | Eh |
| Virial Ratio | 2.00088289 | |
| DLPNO-CCSD(T) CCSD Energy | -194.33369546 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -194.36101882 | |
| T1 diagnostic | 0.008984279 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00030 | -0.00054 | -0.00024 |
| y | -1.70227 | 2.93817 | 1.23590 |
| z | 0.28277 | 0.22119 | 0.50396 |
| μ [Debye] | 3.39254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -193.52535708 | Eh |
| Nuclear Repulsion | 142.15599582 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -194.33369546 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -194.36101882 |
Report data
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