GENERAL INFO
| Title: | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2WW |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23207 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C11H21NO3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.465002 |
| C1 | C2 | 1.406676 |
| C1 | C6 | 1.406312 |
| C2 | C3 | 1.393669 |
| C2 | H8 | 1.084862 |
| C3 | C4 | 1.400584 |
| C3 | H32 | 1.085980 |
| C4 | C5 | 1.398813 |
| C4 | H10 | 1.086278 |
| C5 | C6 | 1.394976 |
| C5 | H31 | 1.085900 |
| C6 | H9 | 1.086703 |
| C7 | N11 | 1.302419 |
| C7 | H20 | 1.083308 |
| N11 | C12 | 1.464358 |
| N11 | H13 | 1.030619 |
| C12 | C14 | 1.530485 |
| C12 | H16 | 1.096268 |
| C12 | H15 | 1.093151 |
| C14 | C28 | 1.533182 |
| C14 | H17 | 1.098186 |
| C14 | H18 | 1.098049 |
| O19 | H23 | 1.236718 |
| O19 | H21 | 0.967620 |
| O22 | H23 | 1.194515 |
| O22 | H24 | 0.966512 |
| O25 | H26 | 1.021993 |
| O25 | H27 | 0.966433 |
| C28 | C33 | 1.531881 |
| C28 | H30 | 1.098621 |
| C28 | H29 | 1.098342 |
| C33 | H35 | 1.096981 |
| C33 | H36 | 1.096909 |
| C33 | H34 | 1.095944 |
Solvation input
| CPCM Dielectric | -0.03003209Eh |
Parameters: |
|
| Epsilon | 8.9300 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.1140 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -708.11086764 | Eh |
| Nuclear Repulsion | 1022.87327289 | Eh |
| Electronic Energy | -1730.98414052 | Eh |
| One Electron Energy | -2998.27322573 | Eh |
| Two Electron Energy | 1267.28908521 | Eh |
| Potential Energy | -1415.15975687 | Eh |
| Kinetic Energy | 707.04888923 | Eh |
| Virial Ratio | 2.00150199 | |
| DLPNO-CCSD(T) CCSD Energy | -711.2147916 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -711.35192708 | |
| T1 diagnostic | 0.011103466 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.17279 | 15.31312 | 0.14032 |
| y | -5.26973 | 2.87657 | -2.39316 |
| z | -9.49360 | 10.65957 | 1.16597 |
| μ [Debye] | 6.77588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -708.11086764 | Eh |
| Final Single Point Energy | -711.35192708 | |
| CPCM Dielectric | -0.03003209 | Eh |
| Nuclear Repulsion | 1022.87327289 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -711.2147916 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -711.35192708 |
Report data
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