GENERAL INFO

Title: E088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200265
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H12O2
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 1.439534
O1 C2 1.351145
C2 C5 1.516703
C2 O9 1.203026
C3 C4 1.513163
C3 H10 1.102203
C3 H8 1.096975
C4 C5 1.522245
C4 H7 1.102121
C4 H11 1.097297
C5 C12 1.517168
C5 H6 1.107326
C12 C15 1.506475
C12 H13 1.103841
C12 H14 1.103564
C15 C16 1.404090
C15 C17 1.399948
C16 C18 1.392255
C16 H21 1.094612
C17 C19 1.396275
C17 H22 1.092081
C18 C20 1.396193
C18 H23 1.093176
C19 C20 1.393267
C19 H24 1.093138
C20 H25 1.092796

Solvation input

CPCM Dielectric -0.01803177Eh

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 -576.88095815 Eh
Nuclear Repulsion 759.62463817 Eh
Electronic Energy -1336.50559632 Eh
One Electron Energy -2289.03874667 Eh
Two Electron Energy 952.53315036 Eh
Potential Energy -1151.88440991 Eh
Kinetic Energy 575.00345176 Eh
Virial Ratio 2.00326521

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.49557 0.35709 0.85266
y -6.40885 4.64008 -1.76878
z 3.71272 -2.42631 1.28641
μ [Debye] 5.96671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -576.88095815 Eh
Final Single Point Energy -576.88095815
CPCM Dielectric -0.01803177 Eh
Nuclear Repulsion 759.62463817 Eh

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