GENERAL INFO

Title: constrB7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484745
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H15
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 C6 1.416829
C1 C27 1.459436
C1 C2 1.411482
C2 C3 1.365803
C2 H7 1.083417
C3 H8 1.084784
C3 C4 1.428222
C4 C11 1.377058
C4 C5 1.430151
C5 C6 1.362237
C5 H9 1.082403
C6 H10 1.081460
C11 H12 1.089134
C11 C26 1.474365
H13 C26 1.094614
H14 C26 1.089037
C15 C17 1.391548
C15 C26 1.524402
C15 C16 1.391935
C16 C18 1.388368
C16 H19 1.086102
C17 C20 1.387767
C17 H21 1.085207
C18 C22 1.389991
C18 H23 1.083815
C20 H24 1.083741
C20 C22 1.389013
C22 H25 1.083773
C27 H29 1.085318
C27 C28 1.334109
C28 H30 1.083598
C28 H31 1.083639

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -618.88174390169456 Eh
Nuclear Repulsion 927.25108252228995 Eh
Electronic Energy -1546.13283799021247 Eh
One Electron Energy -2656.66070155146508 Eh
Two Electron Energy 1110.52786356125262 Eh
Potential Energy -1234.75395067908585 Eh
Kinetic Energy 615.87220677739140 Eh
Virial Ratio 2.00488662597725

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.887178470 1.428911679 0.541733209
y -1.999223962 -0.025332528 -2.024556490
z -0.963851792 0.924799170 -0.039052622
μ [Debye] 5.327980259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -618.8817439 Eh
Dispersion correction -0.07094303 Eh
Final Single Point Energy -618.95352505 Eh
Nuclear Repulsion 927.25108252 Eh

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