GENERAL INFO

Title: E107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200246
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C5H8O2
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 C6 1.516708
C1 C2 1.507388
C1 H8 1.104011
C1 H7 1.098541
C2 O3 1.347124
C2 O15 1.207520
O3 C4 1.440733
C4 C5 1.504271
C4 H10 1.103190
C4 H9 1.098275
C5 C6 1.514271
C5 H12 1.103296
C5 H11 1.099575
C6 H14 1.103209
C6 H13 1.099240

Solvation input

CPCM Dielectric -0.01222514Eh

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 -345.82488259 Eh
Nuclear Repulsion 315.66978307 Eh
Electronic Energy -661.49466566 Eh
One Electron Energy -1094.94535160 Eh
Two Electron Energy 433.45068595 Eh
Potential Energy -690.56975295 Eh
Kinetic Energy 344.74487036 Eh
Virial Ratio 2.00313279

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.44735 -6.14038 2.30698
y 3.09256 -2.50968 0.58288
z 0.04403 -0.01816 0.02586
μ [Debye] 6.04850

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -345.82488259 Eh
Final Single Point Energy -345.82488259
CPCM Dielectric -0.01222514 Eh
Nuclear Repulsion 315.66978307 Eh

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