Title: S5_trip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237116
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 |

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 1.191191
C2 C18 1.538954
C2 O3 1.374591
O3 N4 1.368793
N4 C5 1.409039
C5 C12 1.452296
C5 C6 1.445709
C6 C11 1.415912
C6 C7 1.413518
C7 C8 1.387968
C7 H33 1.087745
C8 C9 1.395807
C8 H34 1.092281
C9 C10 1.396369
C9 H35 1.091854
C10 C11 1.386913
C10 H36 1.092159
C11 H37 1.090790
C12 C13 1.412705
C12 C17 1.412071
C13 C14 1.387422
C13 H38 1.089748
C14 C15 1.395579
C14 H39 1.092360
C15 C16 1.394919
C15 H40 1.091979
C16 C17 1.388986
C16 H41 1.092178
C17 H42 1.089165
C18 C19 1.518862
C18 C20 1.516600
C18 O21 1.445761
C19 H43 1.099253
C19 H45 1.098953
C19 H44 1.095692
C20 H46 1.097824
C20 H47 1.097799
C20 H48 1.097000
O21 N22 1.367124
N22 C23 1.363476
N22 H49 1.017690
C23 O24 1.337448
C23 O32 1.208359
O24 C25 1.423083
C25 C26 1.508568
C25 H51 1.099004
C25 H50 1.098796
C26 C27 1.397877
C26 C31 1.394632
C27 C28 1.390511
C27 H52 1.092997
C28 C29 1.395458
C28 H53 1.092216
C29 C30 1.391318
C29 H54 1.092091
C30 C31 1.394664
C30 H55 1.091925
C31 H56 1.090341

Solvation input

CPCM Dielectric -0.03192995Eh

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 -1450.78009265 Eh
Nuclear Repulsion 3381.83793460 Eh
Electronic Energy -4832.61802725 Eh
One Electron Energy -8704.92839062 Eh
Two Electron Energy 3872.31036337 Eh
Potential Energy -2887.75724179 Eh
Kinetic Energy 1436.97714914 Eh
Virial Ratio 2.00960554
Dispersion correction -0.070693558 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 6.78596 -5.73447 1.05148
y 2.77309 -1.19668 1.57641
z 7.57940 -5.44220 2.13720
μ [Debye] 7.26008

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1450.78009265 Eh
CPCM Dielectric -0.03192995 Eh
Nuclear Repulsion 3381.8379346 Eh
Zero point vibrational energy 0.44892851 Eh
<S^2> 2.059 (expected value: 2)
Dispersion correction -0.070693558 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 1.191191
C2 C18 1.538954
C2 O3 1.374591
O3 N4 1.368793
N4 C5 1.409039
C5 C12 1.452296
C5 C6 1.445709
C6 C11 1.415912
C6 C7 1.413518
C7 C8 1.387968
C7 H33 1.087745
C8 C9 1.395807
C8 H34 1.092281
C9 C10 1.396369
C9 H35 1.091854
C10 C11 1.386913
C10 H36 1.092159
C11 H37 1.090790
C12 C13 1.412705
C12 C17 1.412071
C13 C14 1.387422
C13 H38 1.089748
C14 C15 1.395579
C14 H39 1.092360
C15 C16 1.394919
C15 H40 1.091979
C16 C17 1.388986
C16 H41 1.092178
C17 H42 1.089165
C18 C19 1.518862
C18 C20 1.516600
C18 O21 1.445761
C19 H43 1.099253
C19 H45 1.098953
C19 H44 1.095692
C20 H46 1.097824
C20 H47 1.097799
C20 H48 1.097000
O21 N22 1.367124
N22 C23 1.363476
N22 H49 1.017690
C23 O24 1.337448
C23 O32 1.208359
O24 C25 1.423083
C25 C26 1.508568
C25 H51 1.099004
C25 H50 1.098796
C26 C27 1.397877
C26 C31 1.394632
C27 C28 1.390511
C27 H52 1.092997
C28 C29 1.395458
C28 H53 1.092216
C29 C30 1.391318
C29 H54 1.092091
C30 C31 1.394664
C30 H55 1.091925
C31 H56 1.090341

Solvation input

CPCM Dielectric -0.03372405Eh

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 -1452.44706849 Eh
Nuclear Repulsion 3369.48916819 Eh
Electronic Energy -4821.93623667 Eh
One Electron Energy -8681.96327698 Eh
Two Electron Energy 3860.02704031 Eh
Potential Energy -2898.25787086 Eh
Kinetic Energy 1445.81080238 Eh
Virial Ratio 2.00459000
Dispersion correction -0.070693558 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 6.78596 -5.61723 1.16873
y 2.77309 -1.10308 1.67001
z 7.57940 -5.28175 2.29765
μ [Debye] 7.80711

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.44706849 Eh
CPCM Dielectric -0.03372405 Eh
Nuclear Repulsion 3369.48916819 Eh
<S^2> 2.058 (expected value: 2)
Dispersion correction -0.070693558 Eh

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