GENERAL INFO

Title: E020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200332
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C14H12O2
Calculation type: Single point
Method: DFT ( wB97M-V )

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 C7 1.483791
C1 O3 1.343560
C1 O2 1.211367
O3 C4 1.428403
C4 C18 1.496139
C4 H5 1.103757
C4 H6 1.101435
C7 C9 1.402334
C7 C8 1.401577
C8 C10 1.391204
C8 H13 1.092212
C9 C11 1.392395
C9 H14 1.091386
C10 C12 1.396187
C10 H15 1.092405
C11 C12 1.395763
C11 H16 1.092434
C12 H17 1.092763
C18 C19 1.400218
C18 C20 1.400214
C19 C21 1.394337
C19 H24 1.092520
C20 C22 1.393930
C20 H25 1.093938
C21 C23 1.394979
C21 H26 1.092960
C22 C23 1.395083
C22 H27 1.092827
C23 H28 1.092720

Solvation input

CPCM Dielectric -0.01273096Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -691.20761556 Eh
Nuclear Repulsion 965.21769496 Eh
Electronic Energy -1656.42531052 Eh
One Electron Energy -2851.95281808 Eh
Two Electron Energy 1195.52750756 Eh
Potential Energy -1380.13373679 Eh
Kinetic Energy 688.92612123 Eh
Virial Ratio 2.00331167

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.17327 3.13349 -0.03979
y 3.62550 -2.65836 0.96715
z 0.28456 -0.14887 0.13569
μ [Debye] 2.48442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.20761556 Eh
Final Single Point Energy -691.20761556
CPCM Dielectric -0.01273096 Eh
Nuclear Repulsion 965.21769496 Eh

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