GENERAL INFO

Title: E112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200241
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C5H8O2
Calculation type: Single point
Method: RKS

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 1.513592
C1 C5 1.507550
C1 H6 1.102869
C1 H13 1.096750
C2 C3 1.522580
C2 H7 1.101927
C2 H12 1.097502
C3 C9 1.500124
C3 O4 1.454499
C3 H14 1.105598
O4 C5 1.350427
C5 O8 1.203113
C9 H15 1.099250
C9 H11 1.098458
C9 H10 1.097836

Solvation input

CPCM Dielectric -0.01222008Eh

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 -345.83483121 Eh
Nuclear Repulsion 313.92769770 Eh
Electronic Energy -659.76252891 Eh
One Electron Energy -1091.40526121 Eh
Two Electron Energy 431.64273230 Eh
Potential Energy -690.59201364 Eh
Kinetic Energy 344.75718243 Eh
Virial Ratio 2.00312582

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.14956 6.45961 -1.68996
y 4.66551 -3.08062 1.58489
z -0.17684 0.45725 0.28041
μ [Debye] 5.93196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -345.83483121 Eh
CPCM Dielectric -0.01222008 Eh
Nuclear Repulsion 313.9276977 Eh

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