GENERAL INFO
| Title: | TS-Vav_T1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480245 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.223996 |
| C2 | N3 | 1.417508 |
| C2 | C8 | 1.435583 |
| N3 | C4 | 1.363824 |
| N3 | N7 | 1.350054 |
| C4 | H19 | 1.075930 |
| C4 | C5 | 1.364541 |
| C5 | H20 | 1.076193 |
| C5 | C6 | 1.416784 |
| C6 | N7 | 1.315052 |
| C6 | H21 | 1.079252 |
| C8 | C11 | 1.483238 |
| C8 | C9 | 1.495153 |
| C9 | H22 | 1.091359 |
| C9 | H23 | 1.092921 |
| C9 | C10 | 1.546206 |
| C10 | H24 | 1.090760 |
| C10 | C12 | 1.499086 |
| C10 | H25 | 1.094293 |
| C11 | C13 | 1.513718 |
| C11 | H32 | 1.085643 |
| C11 | C12 | 1.479430 |
| C12 | H27 | 1.078800 |
| C13 | C18 | 1.430940 |
| C13 | C14 | 1.428355 |
| C14 | C15 | 1.378490 |
| C14 | H28 | 1.083312 |
| C15 | H29 | 1.083422 |
| C15 | C16 | 1.397408 |
| C16 | C17 | 1.401671 |
| C16 | H30 | 1.081548 |
| C17 | C18 | 1.373846 |
| C17 | H31 | 1.083319 |
| C18 | H26 | 1.083931 |
Solvation input
| CPCM Dielectric | -0.01782003270743Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -764.65321608124873 | Eh |
| Nuclear Repulsion | 1243.27847334215312 | Eh |
| Electronic Energy | -2007.91386681829158 | Eh |
| One Electron Energy | -3503.57254660465060 | Eh |
| Two Electron Energy | 1495.65867978635902 | Eh |
| Potential Energy | -1526.13988693120723 | Eh |
| Kinetic Energy | 761.48667084995850 | Eh |
| Virial Ratio | 2.00415837250015 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.958087675 | 7.300250265 | 0.342162590 |
| y | -2.854549229 | 1.744770161 | -1.109779068 |
| z | -5.112732309 | 4.368347130 | -0.744385179 |
| μ [Debye] | 3.506202001 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.65321608 | Eh |
| Dispersion correction | -0.00173002 | Eh |
| Final Single Point Energy | -764.6549461 | Eh |
| CPCM Dielectric | -0.01782003 | Eh |
| Nuclear Repulsion | 1243.27847334 | Eh |
| <S^2> | 2.037 | (expected value: 2) |
Report data
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