GENERAL INFO

Title: /Testing_functionals_for_UV 1_CAM-B3LYP_Closed_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321398
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.340189
C1 H22 1.081151
C1 C2 1.450051
C2 H23 1.080857
C2 C3 1.330165
C3 C4 1.496324
C3 H24 1.080948
C4 C5 1.519267
C4 C15 1.547459
C4 H25 1.102478
C5 C7 1.347993
C5 C6 1.441060
C6 H26 1.081669
C7 H27 1.080125
C7 C8 1.428063
C8 C11 1.338175
C8 C9 1.485017
C9 O13 1.186296
C9 O10 1.374019
O10 C12 1.396676
C11 C12 1.472736
C11 C15 1.492932
C12 O14 1.185189
C15 H28 1.097662
C15 C16 1.512182
C16 C17 1.388964
C16 C21 1.385686
C17 C18 1.382381
C17 H29 1.082330
C18 C19 1.385596
C18 H30 1.080956
C19 C20 1.383023
C19 H31 1.080824
C20 H32 1.080999
C20 C21 1.385065
C21 H33 1.082006

Total SCF energy

Value Units
Total Energy -918.65247519 Eh
Nuclear Repulsion 1559.77290801 Eh
Electronic Energy -2478.42538320 Eh
One Electron Energy -4344.75036518 Eh
Two Electron Energy 1866.32498198 Eh
Potential Energy -1832.87623614 Eh
Kinetic Energy 914.22376095 Eh
Virial Ratio 2.00484423
Dispersion correction -0.040111511 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.38455 11.08710 -2.29745
y -11.04477 10.18944 -0.85532
z 5.38591 -4.56545 0.82046
μ [Debye] 6.57093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -918.65247519 Eh
Nuclear Repulsion 1559.77290801 Eh
Dispersion correction -0.040111511 Eh

Report data Creative Commons License
This HTML file Creative Commons License