GENERAL INFO

Title: E075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200278
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C13H10O2
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 C4 1.480586
C1 O3 1.361778
C1 O2 1.206277
O3 C15 1.384701
C4 C6 1.402434
C4 C5 1.402292
C5 C7 1.390681
C5 H10 1.092096
C6 C8 1.392180
C6 H11 1.090890
C7 C9 1.396304
C7 H12 1.092266
C8 C9 1.395733
C8 H13 1.092343
C9 H14 1.092723
C15 C16 1.394467
C15 C17 1.392975
C16 C18 1.393524
C16 H21 1.090788
C17 C19 1.394162
C17 H22 1.091722
C18 C20 1.395802
C18 H23 1.092580
C19 C20 1.394830
C19 H24 1.092526
C20 H25 1.092229

Solvation input

CPCM Dielectric -0.01225623Eh

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 -651.89938299 Eh
Nuclear Repulsion 873.66032450 Eh
Electronic Energy -1525.55970750 Eh
One Electron Energy -2617.03169503 Eh
Two Electron Energy 1091.47198753 Eh
Potential Energy -1301.66848173 Eh
Kinetic Energy 649.76909873 Eh
Virial Ratio 2.00327853

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.03758 -0.49061 -0.52819
y -1.87457 1.05525 -0.81932
z 0.78523 -0.45711 0.32812
μ [Debye] 2.61438

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -651.89938299 Eh
Final Single Point Energy -651.89938299
CPCM Dielectric -0.01225623 Eh
Nuclear Repulsion 873.6603245 Eh

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