GENERAL INFO

Title: E014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200338
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C4H8O2
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
O1 C8 1.437180
O1 C2 1.343158
C2 C4 1.493080
C2 O3 1.209284
C4 H6 1.098103
C4 H5 1.098009
C4 H7 1.094004
C8 C11 1.498232
C8 H9 1.101549
C8 H10 1.101544
C11 H14 1.098701
C11 H13 1.098673
C11 H12 1.097732

Solvation input

CPCM Dielectric -0.00706379Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -307.71515404 Eh
Nuclear Repulsion 244.11926426 Eh
Electronic Energy -551.83441830 Eh
One Electron Energy -901.55711903 Eh
Two Electron Energy 349.72270073 Eh
Potential Energy -614.46806420 Eh
Kinetic Energy 306.75291016 Eh
Virial Ratio 2.00313687

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.02904 3.57655 -0.45249
y -3.13500 2.27311 -0.86189
z 0.00359 -0.00253 0.00106
μ [Debye] 2.47432

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -307.71515404 Eh
Final Single Point Energy -307.71515404
CPCM Dielectric -0.00706379 Eh
Nuclear Repulsion 244.11926426 Eh

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