GENERAL INFO

Title: S12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237103
Program: Orca 5.0.3 - RELEASE
Author: Katzenburg, Felix
Formula: C14H14N2O7
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 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 C5 1.097669
H2 C5 1.098409
H3 C6 1.096530
H4 C6 1.098892
C5 C9 1.525446
C5 H8 1.098419
C6 C9 1.524283
C6 H10 1.098343
H7 N13 1.019787
C9 C16 1.524459
C9 O18 1.424321
O11 C15 1.423423
O11 C17 1.335793
O12 C16 1.188671
N13 C17 1.379241
N13 O18 1.378299
H14 C15 1.095313
C15 H19 1.099052
C15 H20 1.098972
C16 O22 1.381797
C17 O21 1.203191
O22 N24 1.353378
O23 C25 1.200091
N24 C27 1.401718
N24 C25 1.401704
C25 C26 1.489373
C26 C31 1.397614
C26 C29 1.382637
C27 C31 1.488703
C27 O30 1.200510
H28 C29 1.091301
C29 C32 1.399210
C31 C33 1.382875
C32 C35 1.395838
C32 H34 1.091689
C33 C35 1.399252
C33 H36 1.091311
C35 H37 1.091655

Solvation input

CPCM Dielectric -0.03177334Eh

Parameters:
Epsilon 20.7000
Refrac 1.3590
Epsilon function type CPCM

Radii (Å):
H 1.3200
C 2.0400
O 1.8240
N 1.8600

Total SCF energy

Value Units
Total Energy -1176.56139654 Eh
Nuclear Repulsion 1973.01497917 Eh
Electronic Energy -3149.57637571 Eh
One Electron Energy -5528.14433998 Eh
Two Electron Energy 2378.56796427 Eh
Potential Energy -2342.52170667 Eh
Kinetic Energy 1165.96031014 Eh
Virial Ratio 2.00909215
Dispersion correction -0.035771600 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.96479 3.28009 0.31530
y 5.97221 -5.45384 0.51838
z -6.64738 8.21977 1.57239
μ [Debye] 4.28391

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1176.56139654 Eh
CPCM Dielectric -0.03177334 Eh
Nuclear Repulsion 1973.01497917 Eh
Zero point vibrational energy 0.2804231 Eh
<S^2> 0 (expected value: 0)
Dispersion correction -0.035771600 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 C5 1.097669
H2 C5 1.098409
H3 C6 1.096530
H4 C6 1.098892
C5 C9 1.525446
C5 H8 1.098419
C6 C9 1.524283
C6 H10 1.098343
H7 N13 1.019787
C9 C16 1.524459
C9 O18 1.424321
O11 C15 1.423423
O11 C17 1.335793
O12 C16 1.188671
N13 C17 1.379241
N13 O18 1.378299
H14 C15 1.095313
C15 H19 1.099052
C15 H20 1.098972
C16 O22 1.381797
C17 O21 1.203191
O22 N24 1.353378
O23 C25 1.200091
N24 C27 1.401718
N24 C25 1.401704
C25 C26 1.489373
C26 C31 1.397614
C26 C29 1.382637
C27 C31 1.488703
C27 O30 1.200510
H28 C29 1.091301
C29 C32 1.399210
C31 C33 1.382875
C32 C35 1.395838
C32 H34 1.091689
C33 C35 1.399252
C33 H36 1.091311
C35 H37 1.091655

Solvation input

CPCM Dielectric -0.03596813Eh

Parameters:
Epsilon 20.7000
Refrac 1.3590
Epsilon function type CPCM

Radii (Å):
H 1.3200
C 2.0400
O 1.8240
N 1.8600

Total SCF energy

Value Units
Total Energy -1177.92871699 Eh
Nuclear Repulsion 1988.25269640 Eh
Electronic Energy -3166.18141338 Eh
One Electron Energy -5561.50220622 Eh
Two Electron Energy 2395.32079284 Eh
Potential Energy -2350.88976686 Eh
Kinetic Energy 1172.96104987 Eh
Virial Ratio 2.00423515
Dispersion correction -0.035771600 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.96479 3.39631 0.43153
y 5.97221 -5.38645 0.58576
z -6.64738 8.31620 1.66881
μ [Debye] 4.62738

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1177.92871699 Eh
CPCM Dielectric -0.03596813 Eh
Nuclear Repulsion 1988.2526964 Eh
<S^2> -0 (expected value: 0)
Dispersion correction -0.035771600 Eh

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