GENERAL INFO

Title: E109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200244
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H16O2
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 C2 1.513985
C1 C5 1.507405
C1 H6 1.102921
C1 H16 1.096817
C2 C3 1.523739
C2 H7 1.100724
C2 H15 1.097523
C3 C9 1.510812
C3 O4 1.454711
C3 H17 1.105283
O4 C5 1.350641
C5 O8 1.203052
C9 C12 1.518494
C9 H11 1.103454
C9 H10 1.102766
C12 C18 1.518270
C12 H13 1.104089
C12 H14 1.103699
C18 C21 1.518798
C18 H20 1.105713
C18 H19 1.105440
C21 C24 1.513717
C21 H22 1.104454
C21 H23 1.104314
C24 H26 1.101077
C24 H25 1.101009
C24 H27 1.099391

Solvation input

CPCM Dielectric -0.01258427Eh

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 -503.05684497 Eh
Nuclear Repulsion 626.64861436 Eh
Electronic Energy -1129.70545933 Eh
One Electron Energy -1924.02668947 Eh
Two Electron Energy 794.32123014 Eh
Potential Energy -1004.44962686 Eh
Kinetic Energy 501.39278189 Eh
Virial Ratio 2.00331888

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.17655 18.53362 -0.64293
y -6.13636 4.02216 -2.11420
z 3.08126 -2.44276 0.63850
μ [Debye] 5.84662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.05684497 Eh
Final Single Point Energy -503.05684497
CPCM Dielectric -0.01258427 Eh
Nuclear Repulsion 626.64861436 Eh

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