GENERAL INFO

Title: E052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200301
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H10O2
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
O1 C7 1.424034
O1 C2 1.341895
C2 C4 1.507914
C2 O3 1.207207
C4 C11 1.498278
C4 H6 1.103917
C4 H5 1.098808
C7 H10 1.098350
C7 H8 1.098237
C7 H9 1.094190
C11 C12 1.401848
C11 C13 1.399575
C12 C14 1.393001
C12 H17 1.093239
C13 C15 1.395527
C13 H18 1.094116
C14 C16 1.396228
C14 H19 1.093070
C15 C16 1.394027
C15 H20 1.092999
C16 H21 1.092862

Solvation input

CPCM Dielectric -0.01195000Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -499.45678104 Eh
Nuclear Repulsion 570.83266504 Eh
Electronic Energy -1070.28944608 Eh
One Electron Energy -1809.36992219 Eh
Two Electron Energy 739.08047610 Eh
Potential Energy -997.29378551 Eh
Kinetic Energy 497.83700447 Eh
Virial Ratio 2.00325363

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.80307 -1.29343 0.50964
y 0.86592 -0.25023 0.61570
z 0.28847 0.19117 0.47964
μ [Debye] 2.36929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.45678104 Eh
Final Single Point Energy -499.45678104
CPCM Dielectric -0.01195 Eh
Nuclear Repulsion 570.83266504 Eh

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