GENERAL INFO
| Title: | /SupportingStructures/Benchmark/dlpno_ccpVTZ TS2NW |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23228 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C15H30N2O2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.461831 |
| C1 | C2 | 1.407367 |
| C1 | C6 | 1.407183 |
| C2 | C3 | 1.393860 |
| C2 | H8 | 1.084328 |
| C3 | C4 | 1.400319 |
| C3 | H31 | 1.085955 |
| C4 | C5 | 1.399288 |
| C4 | H10 | 1.086267 |
| C5 | C6 | 1.394155 |
| C5 | H30 | 1.085891 |
| C6 | H9 | 1.086380 |
| C7 | N11 | 1.294513 |
| C7 | H20 | 1.084121 |
| N11 | C12 | 1.464395 |
| N11 | H13 | 1.060904 |
| C12 | C14 | 1.530786 |
| C12 | H16 | 1.095824 |
| C12 | H15 | 1.093536 |
| C14 | C27 | 1.533005 |
| C14 | H18 | 1.098014 |
| C14 | H17 | 1.096734 |
| O19 | H23 | 1.199412 |
| O19 | H21 | 0.966666 |
| O22 | H23 | 1.235464 |
| O22 | H24 | 0.965852 |
| H25 | N49 | 1.037456 |
| H26 | N49 | 1.018799 |
| C27 | C32 | 1.531760 |
| C27 | H29 | 1.098507 |
| C27 | H28 | 1.098409 |
| C32 | H34 | 1.096985 |
| C32 | H35 | 1.096923 |
| C32 | H33 | 1.095922 |
| C36 | C39 | 1.528976 |
| C36 | N49 | 1.472403 |
| C36 | H38 | 1.102142 |
| C36 | H37 | 1.097231 |
| C39 | C42 | 1.532922 |
| C39 | H41 | 1.100274 |
| C39 | H40 | 1.098950 |
| C42 | C45 | 1.532030 |
| C42 | H44 | 1.098958 |
| C42 | H43 | 1.098828 |
| C45 | H46 | 1.097231 |
| C45 | H47 | 1.097159 |
| C45 | H48 | 1.096196 |
Solvation input
| CPCM Dielectric | -0.03139618Eh |
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 | -844.37876816 | Eh |
| Nuclear Repulsion | 1498.88900530 | Eh |
| Electronic Energy | -2343.26777346 | Eh |
| One Electron Energy | -4128.35804564 | Eh |
| Two Electron Energy | 1785.09027219 | Eh |
| Potential Energy | -1687.31429647 | Eh |
| Kinetic Energy | 842.93552831 | Eh |
| Virial Ratio | 2.00171216 | |
| DLPNO-CCSD(T) CCSD Energy | -847.98518664 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -848.13501606 | |
| T1 diagnostic | 0.010265648 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.46310 | 29.55862 | -0.90449 |
| y | -1.32310 | -0.99226 | -2.31535 |
| z | -5.65888 | 7.40774 | 1.74886 |
| μ [Debye] | 7.72534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -844.37876816 | Eh |
| Final Single Point Energy | -848.13501606 | |
| CPCM Dielectric | -0.03139618 | Eh |
| Nuclear Repulsion | 1498.8890053 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -847.98518664 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -848.13501606 |
Report data
This HTML file
