GENERAL INFO

Title: E102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200251
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H10O4
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 C8 1.485891
C1 O3 1.340374
C1 O2 1.211148
O3 C4 1.423305
C4 H5 1.098191
C4 H6 1.098185
C4 H7 1.093959
C8 C10 1.401357
C8 C9 1.398655
C9 C11 1.398681
C9 H14 1.089621
C10 C12 1.391852
C10 H15 1.092083
C11 C18 1.485869
C11 C13 1.401332
C12 C13 1.391866
C12 H16 1.091907
C13 H17 1.092085
C18 O20 1.340367
C18 O19 1.211162
O20 C21 1.423310
C21 H23 1.098191
C21 H22 1.098182
C21 H24 1.093959

Solvation input

CPCM Dielectric -0.01103618Eh

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 -688.06459887 Eh
Nuclear Repulsion 850.98121442 Eh
Electronic Energy -1539.04581330 Eh
One Electron Energy -2625.59096684 Eh
Two Electron Energy 1086.54515355 Eh
Potential Energy -1374.02058425 Eh
Kinetic Energy 685.95598537 Eh
Virial Ratio 2.00307398

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00017 0.00010 -0.00007
y -6.28640 5.23268 -1.05372
z -0.00025 -0.00014 -0.00039
μ [Debye] 2.67835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -688.06459887 Eh
CPCM Dielectric -0.01103618 Eh
Nuclear Repulsion 850.98121442 Eh

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