GENERAL INFO

Title: E092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200261
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
O1 C3 1.439505
O1 C2 1.351506
C2 C5 1.516197
C2 O9 1.203971
C3 C4 1.512875
C3 H10 1.102316
C3 H8 1.097154
C4 C5 1.521614
C4 H7 1.102279
C4 H11 1.097415
C5 C12 1.519935
C5 H6 1.108560
C12 C15 1.518327
C12 H13 1.104756
C12 H14 1.103789
C15 C18 1.517584
C15 H16 1.105510
C15 H17 1.102332
C18 C21 1.518962
C18 H20 1.105987
C18 H19 1.105602
C21 C24 1.513738
C21 H22 1.104512
C21 H23 1.104293
C24 H26 1.101130
C24 H25 1.101044
C24 H27 1.099461

Solvation input

CPCM Dielectric -0.01184765Eh

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 -503.05218978 Eh
Nuclear Repulsion 625.43045138 Eh
Electronic Energy -1128.48264116 Eh
One Electron Energy -1921.80040496 Eh
Two Electron Energy 793.31776380 Eh
Potential Energy -1004.44350965 Eh
Kinetic Energy 501.39131987 Eh
Virial Ratio 2.00331252

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.06160 17.50523 0.44362
y -8.07291 5.94815 -2.12477
z 0.68638 -0.25579 0.43059
μ [Debye] 5.62469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.05218978 Eh
Final Single Point Energy -503.05218978
CPCM Dielectric -0.01184765 Eh
Nuclear Repulsion 625.43045138 Eh

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