GENERAL INFO

Title: E018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200334
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
C1 C11 1.485508
C1 O3 1.339744
C1 O2 1.212537
O3 C4 1.437385
C4 C7 1.497822
C4 H5 1.101367
C4 H6 1.101364
C7 H8 1.098586
C7 H9 1.098567
C7 H10 1.097557
C11 C13 1.402113
C11 C12 1.401523
C12 C14 1.391218
C12 H17 1.092212
C13 C15 1.392564
C13 H18 1.091176
C14 C16 1.396200
C14 H19 1.092491
C15 C16 1.395788
C15 H20 1.092517
C16 H21 1.092773

Solvation input

CPCM Dielectric -0.00907463Eh

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 -499.46251102 Eh
Nuclear Repulsion 572.68003254 Eh
Electronic Energy -1072.14254356 Eh
One Electron Energy -1812.86542611 Eh
Two Electron Energy 740.72288256 Eh
Potential Energy -997.30007952 Eh
Kinetic Energy 497.83756850 Eh
Virial Ratio 2.00326400

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.22171 6.30579 0.08408
y -4.41507 3.39341 -1.02165
z -0.00046 0.00124 0.00078
μ [Debye] 2.60562

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.46251102 Eh
Final Single Point Energy -499.46251102
CPCM Dielectric -0.00907463 Eh
Nuclear Repulsion 572.68003254 Eh

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