GENERAL INFO
| Title: | Vav_T1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480243 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.222757 |
| C2 | N3 | 1.420023 |
| C2 | C8 | 1.435336 |
| N3 | C4 | 1.362694 |
| N3 | N7 | 1.349724 |
| C4 | H19 | 1.076167 |
| C4 | C5 | 1.365223 |
| C5 | H20 | 1.076218 |
| C5 | C6 | 1.416483 |
| C6 | N7 | 1.315642 |
| C6 | H21 | 1.079221 |
| C8 | C9 | 1.492874 |
| C8 | C11 | 1.505990 |
| C9 | C10 | 1.540511 |
| C9 | H23 | 1.088799 |
| C9 | H22 | 1.095766 |
| C10 | H24 | 1.098390 |
| C10 | H25 | 1.090969 |
| C10 | C12 | 1.490046 |
| C11 | C13 | 1.522719 |
| C11 | H27 | 1.100945 |
| C11 | C12 | 1.497193 |
| C12 | H32 | 1.080189 |
| C13 | C14 | 1.394471 |
| C13 | C18 | 1.390241 |
| C14 | C15 | 1.388080 |
| C14 | H28 | 1.085445 |
| C15 | C16 | 1.391280 |
| C15 | H29 | 1.082823 |
| C16 | C17 | 1.388801 |
| C16 | H30 | 1.082633 |
| C17 | C18 | 1.390900 |
| C17 | H31 | 1.082860 |
| C18 | H26 | 1.084001 |
Solvation input
| CPCM Dielectric | -0.02085410606692Eh |
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 | -764.54353241053639 | Eh |
| Nuclear Repulsion | 1205.14242504528124 | Eh |
| Electronic Energy | -1969.66510917998335 | Eh |
| One Electron Energy | -3428.18215691112346 | Eh |
| Two Electron Energy | 1458.51704773114011 | Eh |
| Potential Energy | -1523.71557589267422 | Eh |
| Kinetic Energy | 759.17204348213795 | Eh |
| Virial Ratio | 2.00707545670908 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.601498237 | 4.948850946 | 0.347352709 |
| y | -4.339290852 | 3.454878123 | -0.884412729 |
| z | -3.594416313 | 3.135313679 | -0.459102634 |
| μ [Debye] | 2.682307545 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.54353241 | Eh |
| Dispersion correction | -0.00180405 | Eh |
| Final Single Point Energy | -764.61795134 | Eh |
| CPCM Dielectric | -0.02085411 | Eh |
| Nuclear Repulsion | 1205.14242505 | Eh |
| Zero point vibrational energy | 0.25735142 | Eh |
| <S^2> | 2.016 | (expected value: 2) |
| Total enthalpy | -764.34476682 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02101359 | Eh |
| Rotational entropy | 0.01574626 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05789816 | Eh |
| Final Gibbs free energy | -764.40266498 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.222757 |
| C2 | N3 | 1.420023 |
| C2 | C8 | 1.435336 |
| N3 | C4 | 1.362694 |
| N3 | N7 | 1.349724 |
| C4 | H19 | 1.076167 |
| C4 | C5 | 1.365223 |
| C5 | H20 | 1.076218 |
| C5 | C6 | 1.416483 |
| C6 | N7 | 1.315642 |
| C6 | H21 | 1.079221 |
| C8 | C9 | 1.492874 |
| C8 | C11 | 1.505990 |
| C9 | C10 | 1.540511 |
| C9 | H23 | 1.088799 |
| C9 | H22 | 1.095766 |
| C10 | H24 | 1.098390 |
| C10 | H25 | 1.090969 |
| C10 | C12 | 1.490046 |
| C11 | C13 | 1.522719 |
| C11 | H27 | 1.100945 |
| C11 | C12 | 1.497193 |
| C12 | H32 | 1.080189 |
| C13 | C14 | 1.394471 |
| C13 | C18 | 1.390241 |
| C14 | C15 | 1.388080 |
| C14 | H28 | 1.085445 |
| C15 | C16 | 1.391280 |
| C15 | H29 | 1.082823 |
| C16 | C17 | 1.388801 |
| C16 | H30 | 1.082633 |
| C17 | C18 | 1.390900 |
| C17 | H31 | 1.082860 |
| C18 | H26 | 1.084001 |
Solvation input
| CPCM Dielectric | -0.01721166603273Eh |
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 | -764.68081019952513 | Eh |
| Nuclear Repulsion | 1240.37623953018419 | Eh |
| Electronic Energy | -2005.03983752020122 | Eh |
| One Electron Energy | -3498.38558682608618 | Eh |
| Two Electron Energy | 1493.34574930588496 | Eh |
| Potential Energy | -1526.20079362371985 | Eh |
| Kinetic Energy | 761.51998342419472 | Eh |
| Virial Ratio | 2.00415068132699 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.601498237 | 4.952979092 | 0.351480855 |
| y | -4.339290852 | 3.438853060 | -0.900437792 |
| z | -3.594416313 | 3.124286261 | -0.470130052 |
| μ [Debye] | 2.732106858 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.6808102 | Eh |
| Dispersion correction | -0.00180405 | Eh |
| Final Single Point Energy | -764.68261425 | Eh |
| CPCM Dielectric | -0.01721167 | Eh |
| Nuclear Repulsion | 1240.37623953 | Eh |
| <S^2> | 2.016 | (expected value: 2) |
Report data
This HTML file
