GENERAL INFO

Title: constrB8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484746
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H13
Calculation type: Geometry optimization Restricted
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 C27 1.421914
C1 C6 1.413380
C1 C2 1.408782
C2 C3 1.367733
C2 H7 1.082256
C3 H8 1.084644
C3 C4 1.427159
C4 C5 1.427122
C4 C11 1.381741
C5 C6 1.365586
C5 H9 1.082260
C6 H10 1.082392
C11 H12 1.089259
C11 C26 1.471319
H13 C26 1.094773
H14 C26 1.088988
C15 C17 1.391647
C15 C26 1.525238
C15 C16 1.392000
C16 H19 1.086072
C16 C18 1.388410
C17 H21 1.085148
C17 C20 1.387468
C18 C22 1.389875
C18 H23 1.083756
C20 C22 1.389274
C20 H24 1.083711
C22 H25 1.083758
C27 C28 1.199492
C28 H29 1.068720

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -617.61308332172973 Eh
Nuclear Repulsion 899.41954203869216 Eh
Electronic Energy -1517.03263745683353 Eh
One Electron Energy -2599.64966613807701 Eh
Two Electron Energy 1082.61702868124348 Eh
Potential Energy -1232.25305149356973 Eh
Kinetic Energy 614.63996817183988 Eh
Virial Ratio 2.00483716533881

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.750010678 -0.100982042 0.649028636
y 7.106555736 -8.733903519 -1.627347783
z -0.349027503 0.489800674 0.140773172
μ [Debye] 4.467578631

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.61308332 Eh
Dispersion correction -0.06798139 Eh
Final Single Point Energy -617.68201265 Eh
Nuclear Repulsion 899.41954204 Eh

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