GENERAL INFO

Title: E113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200240
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H18O2
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 C6 1.514729
C1 C2 1.506115
C1 H8 1.104065
C1 H7 1.098475
C2 O3 1.345074
C2 O14 1.208192
O3 C4 1.456054
C4 C15 1.513338
C4 C5 1.510793
C4 H9 1.107270
C5 C6 1.513879
C5 H11 1.104826
C5 H10 1.099614
C6 H13 1.103074
C6 H12 1.099176
C15 C18 1.517870
C15 H16 1.104131
C15 H17 1.102318
C18 C21 1.518237
C18 H20 1.105602
C18 H19 1.104313
C21 C24 1.518758
C21 H22 1.105420
C21 H23 1.105289
C24 C27 1.513703
C24 H26 1.104468
C24 H25 1.104454
C27 H28 1.100996
C27 H30 1.100987
C27 H29 1.099378

Solvation input

CPCM Dielectric -0.01300112Eh

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 -542.36024921 Eh
Nuclear Repulsion 716.53903853 Eh
Electronic Energy -1258.89928774 Eh
One Electron Energy -2155.51985447 Eh
Two Electron Energy 896.62056672 Eh
Potential Energy -1082.89722357 Eh
Kinetic Energy 540.53697436 Eh
Virial Ratio 2.00337308

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.74273 -20.51405 1.22868
y 7.69553 -5.59075 2.10478
z -0.76139 0.77080 0.00941
μ [Debye] 6.19481

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -542.36024921 Eh
CPCM Dielectric -0.01300112 Eh
Nuclear Repulsion 716.53903853 Eh

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