GENERAL INFO

Title: B9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484550
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12N
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.402722
C1 C27 1.439529
C1 C2 1.397447
C2 H7 1.082530
C2 C3 1.377680
C3 C4 1.412268
C3 H8 1.084455
C4 C11 1.412222
C4 C5 1.413546
C5 H9 1.082453
C5 C6 1.374087
C6 H10 1.082664
C11 H12 1.087539
C11 C26 1.456016
H13 C26 1.087932
H14 C26 1.085504
C15 C17 1.397927
C15 C26 1.544184
C15 C16 1.396379
C16 C18 1.384513
C16 H19 1.084805
C17 H21 1.085375
C17 C20 1.384762
C18 C22 1.391878
C18 H23 1.083357
C20 H24 1.083356
C20 C22 1.391807
C22 H25 1.083889
C27 N28 1.148919

Total SCF energy

Value Units
Total Energy -633.69428156669903 Eh
Nuclear Repulsion 939.88645896380979 Eh
Electronic Energy -1573.58076114835535 Eh
One Electron Energy -2701.65314393681183 Eh
Two Electron Energy 1128.07238278845648 Eh
Potential Energy -1264.34507994487399 Eh
Kinetic Energy 630.65079837817495 Eh
Virial Ratio 2.00482594043542

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.824746638 -1.413324130 1.411422508
y 12.840965904 -10.905948733 1.935017172
z -1.134292216 0.966651820 -0.167640396
μ [Debye] 6.102702039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.69428157 Eh
Dispersion correction -0.06797309 Eh
Final Single Point Energy -633.76498707 Eh
Nuclear Repulsion 939.88645896 Eh
Zero point vibrational energy 0.22758331 Eh
Total enthalpy -633.52335396 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01778782 Eh
Rotational entropy 0.01553397 Eh
Translational entropy 0.01989663 Eh
Final entropy 0.05321842 Eh
Final Gibbs free energy -633.57657237 Eh

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