Title: S4_trip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237118
Program: Orca 5.0.3 - RELEASE
Author: Katzenburg, Felix
Formula: C24H22N2O5
Calculation type: Geometry optimization Minimum
Method: DFT ( CAM-B3LYP D3 )
Calculation type: Single point
Method: DFT ( CAM-B3LYP D3 )
Calculation type: Geometry optimization
Method: DFT ( CAM-B3LYP D3 )
Calculation type: Single point
Method: DFT ( CAM-B3LYP D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.191456
C2 C18 1.538105
C2 O3 1.372532
O3 N4 1.369260
N4 C5 1.411167
C5 C12 1.448412
C5 C6 1.447679
C6 C11 1.413482
C6 C7 1.413061
C7 C8 1.388307
C7 H32 1.089352
C8 C9 1.395175
C8 H33 1.092262
C9 C10 1.395617
C9 H34 1.091936
C10 C11 1.386570
C10 H35 1.092097
C11 H36 1.089258
C12 C13 1.414371
C12 C17 1.412689
C13 C14 1.387168
C13 H37 1.090991
C14 C15 1.396163
C14 H38 1.092206
C15 C16 1.395488
C15 H39 1.091880
C16 C17 1.388553
C16 H40 1.092141
C17 H41 1.089403
C18 C19 1.520338
C18 C20 1.515269
C18 O21 1.446277
C19 H42 1.099313
C19 H44 1.098979
C19 H43 1.096382
C20 H46 1.097739
C20 H45 1.097456
C20 H47 1.097382
O21 N22 1.365181
N22 C23 1.359669
N22 H48 1.017545
C23 O24 1.349564
C23 O31 1.204574
O24 C25 1.387571
C25 C30 1.389502
C25 C26 1.389037
C26 C27 1.391945
C26 H49 1.090976
C27 C28 1.393356
C27 H50 1.091622
C28 C29 1.393954
C28 H51 1.091769
C29 C30 1.392935
C29 H52 1.092020
C30 H53 1.090457

Solvation input

CPCM Dielectric -0.03002901Eh

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 -1411.51296443 Eh
Nuclear Repulsion 3199.35152487 Eh
Electronic Energy -4610.86448930 Eh
One Electron Energy -8286.85690672 Eh
Two Electron Energy 3675.99241742 Eh
Potential Energy -2809.70269539 Eh
Kinetic Energy 1398.18973096 Eh
Virial Ratio 2.00952892
Dispersion correction -0.065473778 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 0.98226 -1.70424 -0.72198
y 7.24281 -4.58983 2.65298
z 0.85250 -1.15250 -0.30001
μ [Debye] 7.03006

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1411.51296443 Eh
Final Single Point Energy -1411.63332348
CPCM Dielectric -0.03002901 Eh
Nuclear Repulsion 3199.35152487 Eh
Zero point vibrational energy 0.41889485 Eh
<S^2> 2.059 (expected value: 2)
Dispersion correction -0.065473778 Eh
Total enthalpy -1411.18586521 Eh
Final Gibbs free energy -1411.26944044 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.191456
C2 C18 1.538105
C2 O3 1.372532
O3 N4 1.369260
N4 C5 1.411167
C5 C12 1.448412
C5 C6 1.447679
C6 C11 1.413482
C6 C7 1.413061
C7 C8 1.388307
C7 H32 1.089352
C8 C9 1.395175
C8 H33 1.092262
C9 C10 1.395617
C9 H34 1.091936
C10 C11 1.386570
C10 H35 1.092097
C11 H36 1.089258
C12 C13 1.414371
C12 C17 1.412689
C13 C14 1.387168
C13 H37 1.090991
C14 C15 1.396163
C14 H38 1.092206
C15 C16 1.395488
C15 H39 1.091880
C16 C17 1.388553
C16 H40 1.092141
C17 H41 1.089403
C18 C19 1.520338
C18 C20 1.515269
C18 O21 1.446277
C19 H42 1.099313
C19 H44 1.098979
C19 H43 1.096382
C20 H46 1.097739
C20 H45 1.097456
C20 H47 1.097382
O21 N22 1.365181
N22 C23 1.359669
N22 H48 1.017545
C23 O24 1.349564
C23 O31 1.204574
O24 C25 1.387571
C25 C30 1.389502
C25 C26 1.389037
C26 C27 1.391945
C26 H49 1.090976
C27 C28 1.393356
C27 H50 1.091622
C28 C29 1.393954
C28 H51 1.091769
C29 C30 1.392935
C29 H52 1.092020
C30 H53 1.090457

Solvation input

CPCM Dielectric -0.03240246Eh

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 -1413.14255710 Eh
Nuclear Repulsion 3157.98059481 Eh
Electronic Energy -4571.12315191 Eh
One Electron Energy -8206.80311636 Eh
Two Electron Energy 3635.67996446 Eh
Potential Energy -2819.86293177 Eh
Kinetic Energy 1406.72037467 Eh
Virial Ratio 2.00456536
Dispersion correction -0.065473778 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 0.98226 -1.76046 -0.77820
y 7.24281 -4.39444 2.84837
z 0.85250 -1.17856 -0.32607
μ [Debye] 7.55095

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1413.1425571 Eh
Final Single Point Energy -1413.20803088
CPCM Dielectric -0.03240246 Eh
Nuclear Repulsion 3157.98059481 Eh
<S^2> 2.058 (expected value: 2)
Dispersion correction -0.065473778 Eh

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