GENERAL INFO

Title: E111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200242
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H14O2
Calculation type: Single point
Method: RKS

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 1.534903
C1 C6 1.520528
C1 H8 1.105502
C1 H7 1.100007
C2 C3 1.522991
C2 C18 1.506898
C2 H9 1.106890
C3 C4 1.520492
C3 H11 1.104047
C3 H10 1.100823
C4 C5 1.521505
C4 H13 1.105287
C4 H12 1.101182
C5 C6 1.521159
C5 H15 1.105241
C5 H14 1.101396
C6 H17 1.105081
C6 H16 1.101334
C18 O20 1.344773
C18 O19 1.209383
O20 C21 1.422396
C21 H23 1.098524
C21 H22 1.098490
C21 H24 1.094405

Solvation input

CPCM Dielectric -0.00664540Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 2.2940

Total SCF energy

Value Units
Total Energy -463.74745433 Eh
Nuclear Repulsion 564.52580956 Eh
Electronic Energy -1028.27326388 Eh
One Electron Energy -1748.49883628 Eh
Two Electron Energy 720.22557240 Eh
Potential Energy -925.97814003 Eh
Kinetic Energy 462.23068570 Eh
Virial Ratio 2.00328141

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.35887 -7.20829 0.15059
y -2.60407 1.79311 -0.81096
z -0.30313 -0.09665 -0.39978
μ [Debye] 2.32980

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.74745433 Eh
CPCM Dielectric -0.0066454 Eh
Nuclear Repulsion 564.52580956 Eh

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