GENERAL INFO

Title: 5_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337440
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C4H8O3
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 O5 1.351296
C1 H2 1.091003
C1 C3 1.340632
C3 O7 1.369257
C3 H4 1.094623
O5 H6 0.969831
O7 C8 1.423107
C8 C11 1.502846
C8 H9 1.105670
C8 H10 1.105821
C11 H12 1.107955
C11 O14 1.404441
C11 H13 1.099777
O14 H15 0.965758

Solvation input

CPCM Dielectric -0.00978963Eh

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 -382.89466790 Eh
Nuclear Repulsion 310.26122252 Eh
Electronic Energy -693.15589043 Eh
One Electron Energy -1136.90099771 Eh
Two Electron Energy 443.74510729 Eh
Potential Energy -764.66580325 Eh
Kinetic Energy 381.77113535 Eh
Virial Ratio 2.00294295

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.37597 1.41617 0.04020
y -4.14125 3.37085 -0.77040
z 1.31159 -0.61684 0.69475
μ [Debye] 2.63882

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -382.8946679 Eh
Final Single Point Energy -382.8946679
CPCM Dielectric -0.00978963 Eh
Nuclear Repulsion 310.26122252 Eh

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