GENERAL INFO

Title: /Testing_functionals_for_UV 1_M06_Open_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321391
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 1.381903
C1 H22 1.082148
C1 C2 1.384444
C2 C3 1.386604
C2 H23 1.082158
C3 C4 1.380968
C3 H24 1.082290
C4 C5 1.395633
C4 H25 1.083276
C5 C7 1.457062
C5 C6 1.394786
C6 H26 1.083569
C7 H27 1.088045
C7 C8 1.342489
C8 C9 1.480326
C8 C11 1.458735
C9 O13 1.186693
C9 O10 1.374172
O10 C12 1.378781
C11 C15 1.351462
C11 C12 1.479690
C12 O14 1.189252
C15 C16 1.446052
C15 H28 1.085119
C16 C17 1.403442
C16 C21 1.400299
C17 C18 1.378395
C17 H29 1.084409
C18 C19 1.385364
C18 H30 1.082070
C19 H31 1.082432
C19 C20 1.386080
C20 C21 1.380452
C20 H32 1.082195
C21 H33 1.079038

Total SCF energy

Value Units
Total Energy -918.50564768 Eh
Nuclear Repulsion 1480.18775283 Eh
Electronic Energy -2398.69340051 Eh
One Electron Energy -4186.19027902 Eh
Two Electron Energy 1787.49687852 Eh
Potential Energy -1832.23060120 Eh
Kinetic Energy 913.72495352 Eh
Virial Ratio 2.00523209
Dispersion correction -0.005596895 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.24039 12.04012 -2.20026
y -11.59524 9.99291 -1.60233
z 1.82573 -1.51206 0.31367
μ [Debye] 6.96424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -918.50564768 Eh
Nuclear Repulsion 1480.18775283 Eh
Dispersion correction -0.005596895 Eh

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