GENERAL INFO

Title: E085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200268
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H18O2
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 C2 1.554003
C1 C3 1.524023
C1 H6 1.102293
C1 H14 1.098988
C2 C4 1.546282
C2 C15 1.505209
C2 H8 1.098507
C3 C5 1.520256
C3 H7 1.103500
C3 H13 1.099968
C4 C5 1.523207
C4 H9 1.101171
C4 H10 1.099159
C5 H12 1.103005
C5 H11 1.099979
C15 O17 1.345948
C15 O16 1.210021
O17 C18 1.434976
C18 C19 1.520120
C18 C20 1.518756
C18 H23 1.103118
C19 C21 1.536711
C19 H25 1.101380
C19 H27 1.098951
C20 C22 1.521708
C20 H24 1.103982
C20 H31 1.098695
C21 C22 1.540783
C21 H26 1.099795
C21 H28 1.099500
C22 H30 1.101703
C22 H29 1.099010

Solvation input

CPCM Dielectric -0.00675585Eh

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 -580.46785994 Eh
Nuclear Repulsion 848.63111811 Eh
Electronic Energy -1429.09897806 Eh
One Electron Energy -2471.01818858 Eh
Two Electron Energy 1041.91921053 Eh
Potential Energy -1159.02540186 Eh
Kinetic Energy 578.55754192 Eh
Virial Ratio 2.00330186

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.13119 -1.17724 -0.04604
y -6.90960 5.90147 -1.00813
z -3.38271 3.11696 -0.26575
μ [Debye] 2.65257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.46785994 Eh
Final Single Point Energy -580.46785994
CPCM Dielectric -0.00675585 Eh
Nuclear Repulsion 848.63111811 Eh

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