GENERAL INFO

Title: E023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200329
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 C4 1.486496
C1 O3 1.340003
C1 O2 1.211100
O3 C14 1.423414
C4 C6 1.402051
C4 C5 1.400958
C5 C7 1.388761
C5 H10 1.091798
C6 C8 1.388764
C6 H11 1.090684
C7 C9 1.402052
C7 H12 1.090686
C8 C9 1.400955
C8 H13 1.091799
C9 C18 1.486491
C14 H15 1.098161
C14 H17 1.098161
C14 H16 1.093878
C18 O20 1.339994
C18 O19 1.211103
O20 C21 1.423417
C21 H23 1.098162
C21 H22 1.098157
C21 H24 1.093878

Solvation input

CPCM Dielectric -0.01098169Eh

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 -688.06390946 Eh
Nuclear Repulsion 837.73984477 Eh
Electronic Energy -1525.80375422 Eh
One Electron Energy -2599.07811091 Eh
Two Electron Energy 1073.27435669 Eh
Potential Energy -1374.02150754 Eh
Kinetic Energy 685.95759808 Eh
Virial Ratio 2.00307061

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00002 0.00005 0.00003
y 0.00001 -0.00006 -0.00005
z 0.00026 -0.00018 0.00008
μ [Debye] 0.00025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -688.06390946 Eh
Final Single Point Energy -688.06390946
CPCM Dielectric -0.01098169 Eh
Nuclear Repulsion 837.73984477 Eh

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