GENERAL INFO
| Title: | 3av_S0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480253 |
| 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 | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.209738 |
| C2 | N3 | 1.410123 |
| C2 | C8 | 1.466021 |
| N3 | C4 | 1.366242 |
| N3 | N7 | 1.352831 |
| C4 | C5 | 1.361963 |
| C4 | H20 | 1.076366 |
| C5 | H21 | 1.076210 |
| C5 | C6 | 1.420088 |
| C6 | H32 | 1.079231 |
| C6 | N7 | 1.312773 |
| C8 | C9 | 1.526213 |
| C8 | C12 | 1.537089 |
| C8 | C11 | 1.515391 |
| C9 | H23 | 1.086996 |
| C9 | H22 | 1.088857 |
| C9 | C10 | 1.553111 |
| C10 | H24 | 1.087015 |
| C10 | H25 | 1.089629 |
| C10 | C12 | 1.526844 |
| C11 | C13 | 1.492829 |
| C11 | C12 | 1.480492 |
| C11 | H27 | 1.085505 |
| C12 | H29 | 1.080729 |
| C13 | C14 | 1.392836 |
| C13 | C18 | 1.392627 |
| C14 | C15 | 1.388926 |
| C14 | H19 | 1.084809 |
| C15 | C16 | 1.390364 |
| C15 | H30 | 1.082753 |
| C16 | C17 | 1.389811 |
| C16 | H31 | 1.082614 |
| C17 | H26 | 1.082756 |
| C17 | C18 | 1.389529 |
| C18 | H28 | 1.084260 |
Solvation input
| CPCM Dielectric | -0.01653152552317Eh |
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 | -764.63037885325730 | Eh |
| Nuclear Repulsion | 1239.70756700791298 | Eh |
| Electronic Energy | -2004.32142407353740 | Eh |
| One Electron Energy | -3496.87661937756684 | Eh |
| Two Electron Energy | 1492.55519530402944 | Eh |
| Potential Energy | -1525.09097623926937 | Eh |
| Kinetic Energy | 760.46059738601207 | Eh |
| Virial Ratio | 2.00548323145417 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.799404113 | 7.002909898 | 0.203505785 |
| y | -1.290013311 | 1.207446755 | -0.082566556 |
| z | -5.053965021 | 4.299467893 | -0.754497128 |
| μ [Debye] | 1.997370936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.63037885 | Eh |
| Dispersion correction | -0.00175473 | Eh |
| Final Single Point Energy | -764.67240633 | Eh |
| CPCM Dielectric | -0.01653153 | Eh |
| Nuclear Repulsion | 1239.70756701 | Eh |
| Zero point vibrational energy | 0.2610331 | Eh |
| Total enthalpy | -764.39623637 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0197219 | Eh |
| Rotational entropy | 0.01570342 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05552634 | Eh |
| Final Gibbs free energy | -764.45176271 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.209738 |
| C2 | N3 | 1.410123 |
| C2 | C8 | 1.466021 |
| N3 | C4 | 1.366242 |
| N3 | N7 | 1.352831 |
| C4 | C5 | 1.361963 |
| C4 | H20 | 1.076366 |
| C5 | H21 | 1.076210 |
| C5 | C6 | 1.420088 |
| C6 | H32 | 1.079231 |
| C6 | N7 | 1.312773 |
| C8 | C9 | 1.526213 |
| C8 | C12 | 1.537089 |
| C8 | C11 | 1.515391 |
| C9 | H23 | 1.086996 |
| C9 | H22 | 1.088857 |
| C9 | C10 | 1.553111 |
| C10 | H24 | 1.087015 |
| C10 | H25 | 1.089629 |
| C10 | C12 | 1.526844 |
| C11 | C13 | 1.492829 |
| C11 | C12 | 1.480492 |
| C11 | H27 | 1.085505 |
| C12 | H29 | 1.080729 |
| C13 | C14 | 1.392836 |
| C13 | C18 | 1.392627 |
| C14 | C15 | 1.388926 |
| C14 | H19 | 1.084809 |
| C15 | C16 | 1.390364 |
| C15 | H30 | 1.082753 |
| C16 | C17 | 1.389811 |
| C16 | H31 | 1.082614 |
| C17 | H26 | 1.082756 |
| C17 | C18 | 1.389529 |
| C18 | H28 | 1.084260 |
Solvation input
| CPCM Dielectric | -0.01466484696410Eh |
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 | -764.73491585821046 | Eh |
| Nuclear Repulsion | 1250.45896682377520 | Eh |
| Electronic Energy | -2015.17922442895474 | Eh |
| One Electron Energy | -3518.13880875441100 | Eh |
| Two Electron Energy | 1502.95958432545626 | Eh |
| Potential Energy | -1526.29158521566160 | Eh |
| Kinetic Energy | 761.55666935745114 | Eh |
| Virial Ratio | 2.00417335521917 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.799404113 | 7.001921976 | 0.202517863 |
| y | -1.290013311 | 1.204758524 | -0.085254787 |
| z | -5.053965021 | 4.289332004 | -0.764633018 |
| μ [Debye] | 2.022200424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.73491586 | Eh |
| Dispersion correction | -0.00175473 | Eh |
| Final Single Point Energy | -764.73667059 | Eh |
| CPCM Dielectric | -0.01466485 | Eh |
| Nuclear Repulsion | 1250.45896682 | Eh |
Report data
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