GENERAL INFO

Title: E087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200266
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H12O3
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
O1 C3 1.439484
O1 C2 1.350095
C2 C5 1.522105
C2 O9 1.201670
C3 C4 1.512616
C3 H10 1.102154
C3 H8 1.096946
C4 C5 1.527110
C4 H7 1.101698
C4 H11 1.097104
C5 C12 1.500000
C5 H6 1.106313
C12 C14 1.401791
C12 C13 1.398532
C13 C15 1.394292
C13 H18 1.094679
C14 C16 1.388927
C14 H19 1.094117
C15 C17 1.401770
C15 H20 1.091015
C16 C17 1.402366
C16 H21 1.092122
C17 O22 1.351078
O22 C23 1.408543
C23 H25 1.102342
C23 H24 1.102191
C23 H26 1.095536

Solvation input

CPCM Dielectric -0.01875938Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -652.10945035 Eh
Nuclear Repulsion 862.20402435 Eh
Electronic Energy -1514.31347470 Eh
One Electron Energy -2597.03109343 Eh
Two Electron Energy 1082.71761873 Eh
Potential Energy -1302.15733194 Eh
Kinetic Energy 650.04788159 Eh
Virial Ratio 2.00317141

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.31323 -4.14573 0.16750
y -2.70320 1.42148 -1.28173
z 6.02457 -4.42703 1.59754
μ [Debye] 5.22339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -652.10945035 Eh
Final Single Point Energy -652.10945035
CPCM Dielectric -0.01875938 Eh
Nuclear Repulsion 862.20402435 Eh

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