GENERAL INFO
| Title: | TS-Int-2_dash3_T1_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479944 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.093954 |
| C1 | H33 | 1.089659 |
| C1 | C2 | 1.498559 |
| C1 | H31 | 1.090166 |
| C2 | N30 | 1.334018 |
| C2 | C3 | 1.400752 |
| C3 | H34 | 1.083216 |
| C3 | C4 | 1.368821 |
| C4 | C5 | 1.416057 |
| C4 | H35 | 1.084451 |
| C5 | C29 | 1.419010 |
| C5 | C6 | 1.396435 |
| C6 | C22 | 1.471879 |
| C6 | H36 | 1.082904 |
| C7 | H37 | 1.082685 |
| C7 | H38 | 1.082865 |
| C7 | C8 | 1.378065 |
| C8 | C9 | 1.524008 |
| C8 | H39 | 1.086122 |
| C9 | H40 | 1.093066 |
| C9 | C10 | 1.525070 |
| C9 | C21 | 1.543480 |
| C10 | H41 | 1.091002 |
| C10 | H42 | 1.088525 |
| C10 | C11 | 1.534109 |
| C11 | C20 | 1.562251 |
| C11 | C16 | 1.531452 |
| C11 | C12 | 1.523508 |
| C12 | O15 | 1.202164 |
| C12 | O13 | 1.329435 |
| O13 | C14 | 1.427755 |
| C14 | H44 | 1.089452 |
| C14 | H45 | 1.089629 |
| C14 | H43 | 1.086221 |
| C16 | O19 | 1.202396 |
| C16 | O17 | 1.331553 |
| O17 | C18 | 1.429886 |
| C18 | H46 | 1.089572 |
| C18 | H48 | 1.086223 |
| C18 | H47 | 1.089504 |
| C20 | H49 | 1.089180 |
| C20 | C29 | 1.511168 |
| C20 | C21 | 1.548352 |
| C21 | H50 | 1.086391 |
| C21 | C22 | 1.526035 |
| C22 | C23 | 1.471108 |
| C23 | C24 | 1.401306 |
| C23 | C28 | 1.403901 |
| C24 | H51 | 1.082181 |
| C24 | C25 | 1.385654 |
| C25 | C26 | 1.386694 |
| C25 | H52 | 1.083826 |
| C26 | C27 | 1.389392 |
| C26 | H53 | 1.083250 |
| C27 | H54 | 1.083766 |
| C27 | C28 | 1.382914 |
| C28 | H55 | 1.083423 |
| C29 | N30 | 1.323953 |
Solvation input
| CPCM Dielectric | -0.01354739716884Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.44782532470276 | Eh |
| Nuclear Repulsion | 3047.65468880402113 | Eh |
| Electronic Energy | -4371.08897252724637 | Eh |
| One Electron Energy | -7862.36712421981611 | Eh |
| Two Electron Energy | 3491.27815169257019 | Eh |
| Potential Energy | -2641.10209276244586 | Eh |
| Kinetic Energy | 1317.65426743774333 | Eh |
| Virial Ratio | 2.00439687255613 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.904537862 | -0.834579621 | 0.069958241 |
| y | 1.233953386 | -1.164000066 | 0.069953320 |
| z | -2.459608013 | 2.250413650 | -0.209194363 |
| μ [Debye] | 0.588193717 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.44782532 | Eh |
| Dispersion correction | -0.03389943 | Eh |
| Final Single Point Energy | -1323.48172475 | Eh |
| CPCM Dielectric | -0.0135474 | Eh |
| Nuclear Repulsion | 3047.6546888 | Eh |
| <S^2> | 2.089 | (expected value: 2) |
Report data
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