GENERAL INFO

Title: E056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200297
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H10O4
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 C11 1.485891
C1 C2 1.401357
C1 C3 1.398655
C2 C4 1.391852
C2 H7 1.092083
C3 C5 1.398681
C3 H8 1.089621
C4 C6 1.391866
C4 H9 1.091907
C5 C18 1.485869
C5 C6 1.401332
C6 H10 1.092085
C11 O13 1.340375
C11 O12 1.211147
O13 C14 1.423305
C14 H16 1.098191
C14 H15 1.098185
C14 H17 1.093959
C18 O20 1.340367
C18 O19 1.211162
O20 C21 1.423310
C21 H22 1.098191
C21 H23 1.098183
C21 H24 1.093959

Solvation input

CPCM Dielectric -0.01103658Eh

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 -688.06460138 Eh
Nuclear Repulsion 850.98121015 Eh
Electronic Energy -1539.04581153 Eh
One Electron Energy -2625.59150704 Eh
Two Electron Energy 1086.54569550 Eh
Potential Energy -1374.02094212 Eh
Kinetic Energy 685.95634074 Eh
Virial Ratio 2.00307346

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00017 -0.00014 0.00002
y -6.28640 5.23267 -1.05372
z -0.00026 -0.00013 -0.00038
μ [Debye] 2.67835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -688.06460138 Eh
Final Single Point Energy -688.06460138
CPCM Dielectric -0.01103658 Eh
Nuclear Repulsion 850.98121015 Eh

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