GENERAL INFO

Title: E098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200255
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H22O2
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 C8 1.499407
C1 O3 1.344648
C1 O2 1.209026
O3 C4 1.422392
C4 H6 1.098610
C4 H5 1.098609
C4 H7 1.094430
C8 C11 1.513124
C8 H10 1.103172
C8 H9 1.103170
C11 C14 1.517310
C11 H13 1.103227
C11 H12 1.103227
C14 C17 1.517806
C14 H16 1.105450
C14 H15 1.105449
C17 C20 1.517955
C17 H19 1.105419
C17 H18 1.105419
C20 C23 1.518067
C20 H22 1.105605
C20 H21 1.105605
C23 C26 1.517946
C23 H25 1.105593
C23 H24 1.105593
C26 C29 1.519084
C26 H28 1.105776
C26 H27 1.105775
C29 C32 1.513835
C29 H31 1.104504
C29 H30 1.104504
C32 H33 1.101082
C32 H34 1.101082
C32 H35 1.099481

Solvation input

CPCM Dielectric -0.00797872Eh

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 -582.85129355 Eh
Nuclear Repulsion 760.01659809 Eh
Electronic Energy -1342.86789164 Eh
One Electron Energy -2296.14718414 Eh
Two Electron Energy 953.27929250 Eh
Potential Energy -1163.70910045 Eh
Kinetic Energy 580.85780691 Eh
Virial Ratio 2.00343197

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.07148 27.18255 0.11107
y -1.98592 1.14982 -0.83610
z -0.00004 -0.00021 -0.00025
μ [Debye] 2.14387

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -582.85129355 Eh
Final Single Point Energy -582.85129355
CPCM Dielectric -0.00797872 Eh
Nuclear Repulsion 760.01659809 Eh

Report data Creative Commons License
This HTML file Creative Commons License