GENERAL INFO

Title: E077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200276
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H16O2
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 C11 1.500351
C1 O3 1.342258
C1 O2 1.209818
O3 C4 1.437031
C4 C7 1.498306
C4 H5 1.101595
C4 H6 1.101594
C7 H8 1.098672
C7 H9 1.098670
C7 H10 1.097687
C11 C14 1.513128
C11 H12 1.103200
C11 H13 1.103199
C14 C17 1.517224
C14 H15 1.103255
C14 H16 1.103251
C17 C20 1.518861
C17 H19 1.105615
C17 H18 1.105615
C20 C23 1.513646
C20 H21 1.104333
C20 H22 1.104332
C23 H24 1.101046
C23 H25 1.101046
C23 H26 1.099393

Solvation input

CPCM Dielectric -0.00748314Eh

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 -464.93880950 Eh
Nuclear Repulsion 530.04254070 Eh
Electronic Energy -994.98135020 Eh
One Electron Energy -1680.68610901 Eh
Two Electron Energy 685.70475881 Eh
Potential Energy -928.32546213 Eh
Kinetic Energy 463.38665263 Eh
Virial Ratio 2.00334959

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.71208 9.96890 0.25682
y -4.06133 3.19897 -0.86237
z -0.00071 0.00035 -0.00036
μ [Debye] 2.28710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.9388095 Eh
Final Single Point Energy -464.9388095
CPCM Dielectric -0.00748314 Eh
Nuclear Repulsion 530.0425407 Eh

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