GENERAL INFO

Title: E058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200295
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H20O2
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 C7 1.500192
C1 O3 1.342559
C1 O2 1.209725
O3 C4 1.434085
C4 C20 1.504891
C4 H6 1.102653
C4 H5 1.102646
C7 C10 1.513069
C7 H9 1.103197
C7 H8 1.103194
C10 C13 1.518378
C10 H12 1.103388
C10 H11 1.103386
C13 C16 1.513506
C13 H15 1.104352
C13 H14 1.104352
C16 H18 1.100873
C16 H19 1.100872
C16 H17 1.099247
C20 C23 1.517550
C20 H21 1.103279
C20 H22 1.103276
C23 C26 1.518904
C23 H25 1.105172
C23 H24 1.105171
C26 C29 1.513505
C26 H27 1.104196
C26 H28 1.104195
C29 H32 1.100960
C29 H30 1.100957
C29 H31 1.099292

Solvation input

CPCM Dielectric -0.00782236Eh

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 -543.55029890 Eh
Nuclear Repulsion 690.36627203 Eh
Electronic Energy -1233.91657093 Eh
One Electron Energy -2104.85504114 Eh
Two Electron Energy 870.93847021 Eh
Potential Energy -1085.25323566 Eh
Kinetic Energy 541.70293676 Eh
Virial Ratio 2.00341029

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.16361 -3.80353 0.36008
y -3.44344 2.52636 -0.91708
z -0.00065 0.00078 0.00013
μ [Debye] 2.50428

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -543.5502989 Eh
Final Single Point Energy -543.5502989
CPCM Dielectric -0.00782236 Eh
Nuclear Repulsion 690.36627203 Eh

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