GENERAL INFO
| Title: | S5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237117 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C25H24N2O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | UKS ( D3 ) |
| Calculation type: | Single point |
| Method: | UKS ( D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.196938 |
| C2 | C18 | 1.539003 |
| C2 | O3 | 1.344988 |
| O3 | N4 | 1.388338 |
| N4 | C5 | 1.280687 |
| C5 | C6 | 1.490935 |
| C5 | C12 | 1.483674 |
| C6 | C11 | 1.397556 |
| C6 | C7 | 1.395933 |
| C7 | C8 | 1.392575 |
| C7 | H33 | 1.088470 |
| C8 | C9 | 1.392773 |
| C8 | H34 | 1.092072 |
| C9 | C10 | 1.394725 |
| C9 | H35 | 1.092187 |
| C10 | C11 | 1.391354 |
| C10 | H36 | 1.092003 |
| C11 | H37 | 1.091729 |
| C12 | C13 | 1.402747 |
| C12 | C17 | 1.398049 |
| C13 | C14 | 1.387795 |
| C13 | H38 | 1.090007 |
| C14 | C15 | 1.396652 |
| C14 | H39 | 1.092027 |
| C15 | C16 | 1.391804 |
| C15 | H40 | 1.092141 |
| C16 | C17 | 1.393211 |
| C16 | H41 | 1.091901 |
| C17 | H42 | 1.090276 |
| C18 | C19 | 1.518835 |
| C18 | C20 | 1.515345 |
| C18 | O21 | 1.446998 |
| C19 | H43 | 1.099278 |
| C19 | H45 | 1.099170 |
| C19 | H44 | 1.095745 |
| C20 | H46 | 1.098049 |
| C20 | H47 | 1.097937 |
| C20 | H48 | 1.096927 |
| O21 | N22 | 1.372124 |
| N22 | C23 | 1.370162 |
| N22 | H49 | 1.017636 |
| C23 | O24 | 1.335161 |
| C23 | O32 | 1.208616 |
| O24 | C25 | 1.438852 |
| C25 | C26 | 1.503552 |
| C25 | H50 | 1.096570 |
| C25 | H51 | 1.096557 |
| C26 | C27 | 1.398488 |
| C26 | C31 | 1.397419 |
| C27 | C28 | 1.392507 |
| C27 | H52 | 1.091836 |
| C28 | C29 | 1.393775 |
| C28 | H53 | 1.091038 |
| C29 | C30 | 1.393576 |
| C29 | H54 | 1.092124 |
| C30 | C31 | 1.393122 |
| C30 | H55 | 1.092126 |
| C31 | H56 | 1.092915 |
Solvation input
| CPCM Dielectric | -0.03372481Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| 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 | -1450.89447770 | Eh |
| Nuclear Repulsion | 3281.94868020 | Eh |
| Electronic Energy | -4732.84315790 | Eh |
| One Electron Energy | -8504.52506667 | Eh |
| Two Electron Energy | 3771.68190876 | Eh |
| Potential Energy | -2887.11396236 | Eh |
| Kinetic Energy | 1436.21948466 | Eh |
| Virial Ratio | 2.01021779 | |
| Dispersion correction | -0.071324813 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.34376 | -5.04365 | 2.30011 |
| y | -0.92929 | 0.80628 | -0.12301 |
| z | 4.21898 | -1.87885 | 2.34013 |
| μ [Debye] | 8.34618 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1450.8944777 | Eh |
| CPCM Dielectric | -0.03372481 | Eh |
| Nuclear Repulsion | 3281.9486802 | Eh |
| Zero point vibrational energy | 0.45191932 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Dispersion correction | -0.071324813 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.196938 |
| C2 | C18 | 1.539003 |
| C2 | O3 | 1.344988 |
| O3 | N4 | 1.388338 |
| N4 | C5 | 1.280687 |
| C5 | C6 | 1.490935 |
| C5 | C12 | 1.483674 |
| C6 | C11 | 1.397556 |
| C6 | C7 | 1.395933 |
| C7 | C8 | 1.392575 |
| C7 | H33 | 1.088470 |
| C8 | C9 | 1.392773 |
| C8 | H34 | 1.092072 |
| C9 | C10 | 1.394725 |
| C9 | H35 | 1.092187 |
| C10 | C11 | 1.391354 |
| C10 | H36 | 1.092003 |
| C11 | H37 | 1.091729 |
| C12 | C13 | 1.402747 |
| C12 | C17 | 1.398049 |
| C13 | C14 | 1.387795 |
| C13 | H38 | 1.090007 |
| C14 | C15 | 1.396652 |
| C14 | H39 | 1.092027 |
| C15 | C16 | 1.391804 |
| C15 | H40 | 1.092141 |
| C16 | C17 | 1.393211 |
| C16 | H41 | 1.091901 |
| C17 | H42 | 1.090276 |
| C18 | C19 | 1.518835 |
| C18 | C20 | 1.515345 |
| C18 | O21 | 1.446998 |
| C19 | H43 | 1.099278 |
| C19 | H45 | 1.099170 |
| C19 | H44 | 1.095745 |
| C20 | H46 | 1.098049 |
| C20 | H47 | 1.097937 |
| C20 | H48 | 1.096927 |
| O21 | N22 | 1.372124 |
| N22 | C23 | 1.370162 |
| N22 | H49 | 1.017636 |
| C23 | O24 | 1.335161 |
| C23 | O32 | 1.208616 |
| O24 | C25 | 1.438852 |
| C25 | C26 | 1.503552 |
| C25 | H50 | 1.096570 |
| C25 | H51 | 1.096557 |
| C26 | C27 | 1.398488 |
| C26 | C31 | 1.397419 |
| C27 | C28 | 1.392507 |
| C27 | H52 | 1.091836 |
| C28 | C29 | 1.393775 |
| C28 | H53 | 1.091038 |
| C29 | C30 | 1.393576 |
| C29 | H54 | 1.092124 |
| C30 | C31 | 1.393122 |
| C30 | H55 | 1.092126 |
| C31 | H56 | 1.092915 |
Solvation input
| CPCM Dielectric | -0.03576693Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| 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 | -1452.52908716 | Eh |
| Nuclear Repulsion | 3381.83793460 | Eh |
| Electronic Energy | -4834.36702176 | Eh |
| One Electron Energy | -8707.43063388 | Eh |
| Two Electron Energy | 3873.06361211 | Eh |
| Potential Energy | -2898.41016066 | Eh |
| Kinetic Energy | 1445.88107350 | Eh |
| Virial Ratio | 2.00459790 | |
| Dispersion correction | -0.071324813 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.34376 | -4.84981 | 2.49395 |
| y | -0.92929 | 0.82876 | -0.10053 |
| z | 4.21898 | -1.75985 | 2.45913 |
| μ [Debye] | 8.90618 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1452.52908716 | Eh |
| CPCM Dielectric | -0.03576693 | Eh |
| Nuclear Repulsion | 3381.8379346 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Dispersion correction | -0.071324813 | Eh |
Report data
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