GENERAL INFO

Title: E053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200300
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C13H26O2
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 1.422391
O1 C2 1.344636
C2 C4 1.499400
C2 O3 1.209025
C4 C11 1.513128
C4 H6 1.103174
C4 H5 1.103173
C7 H8 1.098604
C7 H10 1.098604
C7 H9 1.094423
C11 C14 1.517310
C11 H12 1.103225
C11 H13 1.103225
C14 C17 1.517815
C14 H15 1.105449
C14 H16 1.105448
C17 C20 1.517950
C17 H19 1.105419
C17 H18 1.105419
C20 C23 1.518053
C20 H21 1.105603
C20 H22 1.105603
C23 C26 1.518079
C23 H25 1.105579
C23 H24 1.105577
C26 C29 1.518103
C26 H27 1.105630
C26 H28 1.105629
C29 C32 1.517963
C29 H31 1.105625
C29 H30 1.105625
C32 C35 1.519096
C32 H34 1.105776
C32 H33 1.105776
C35 C38 1.513837
C35 H37 1.104513
C35 H36 1.104512
C38 H40 1.101081
C38 H39 1.101081
C38 H41 1.099487

Solvation input

CPCM Dielectric -0.00834123Eh

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 -661.46310465 Eh
Nuclear Repulsion 926.75630868 Eh
Electronic Energy -1588.21941333 Eh
One Electron Energy -2733.31090860 Eh
Two Electron Energy 1145.09149527 Eh
Potential Energy -1320.63917867 Eh
Kinetic Energy 659.17607403 Eh
Virial Ratio 2.00346953

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.30634 34.42456 0.11822
y -2.06267 1.22785 -0.83482
z -0.00003 -0.00027 -0.00030
μ [Debye] 2.14312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -661.46310465 Eh
Final Single Point Energy -661.46310465
CPCM Dielectric -0.00834123 Eh
Nuclear Repulsion 926.75630868 Eh

Report data Creative Commons License
This HTML file Creative Commons License