GENERAL INFO

Title: /Testing_functionals_for_UV 1_CAM-B3LYP_Open_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321397
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 1.382991
C1 H22 1.080824
C1 C2 1.384406
C2 C3 1.386164
C2 H23 1.080842
C3 C4 1.381504
C3 H24 1.080892
C4 C5 1.393502
C4 H25 1.080600
C5 C7 1.464375
C5 C6 1.392515
C6 H26 1.081699
C7 H27 1.084960
C7 C8 1.336227
C8 C11 1.465730
C8 C9 1.483295
C9 O13 1.187244
C9 O10 1.375430
O10 C12 1.381441
C11 C15 1.345609
C11 C12 1.482699
C12 O14 1.189348
C15 C16 1.453138
C15 H28 1.081468
C16 C17 1.400953
C16 C21 1.397822
C17 C18 1.379244
C17 H29 1.081998
C18 C19 1.385042
C18 H30 1.080707
C19 H31 1.081105
C19 C20 1.385523
C20 C21 1.381365
C20 H32 1.080879
C21 H33 1.075933

Total SCF energy

Value Units
Total Energy -918.68045402 Eh
Nuclear Repulsion 1480.18775283 Eh
Electronic Energy -2398.86820685 Eh
One Electron Energy -4185.62477989 Eh
Two Electron Energy 1786.75657305 Eh
Potential Energy -1832.92181770 Eh
Kinetic Energy 914.24136368 Eh
Virial Ratio 2.00485549
Dispersion correction -0.036928117 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.21861 11.95036 -2.26825
y -11.60286 10.02325 -1.57960
z 1.65843 -1.37385 0.28458
μ [Debye] 7.06285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -918.68045402 Eh
Nuclear Repulsion 1480.18775283 Eh
Dispersion correction -0.036928117 Eh

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