GENERAL INFO

Title: E080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200273
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H10O2
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 C5 1.519359
C1 C2 1.512374
C1 H10 1.101041
C1 H6 1.097300
C2 O3 1.440188
C2 H8 1.101993
C2 H7 1.096594
O3 C4 1.348166
C4 C5 1.525406
C4 O11 1.201432
C5 C12 1.503127
C5 H9 1.109111
C12 C14 1.403377
C12 C13 1.399760
C13 C15 1.396042
C13 H18 1.092745
C14 C16 1.392499
C14 H19 1.092391
C15 C17 1.393265
C15 H20 1.092946
C16 C17 1.396052
C16 H21 1.093013
C17 H22 1.092769

Solvation input

CPCM Dielectric -0.01624244Eh

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 -537.57474320 Eh
Nuclear Repulsion 668.42892478 Eh
Electronic Energy -1206.00366798 Eh
One Electron Energy -2054.61643324 Eh
Two Electron Energy 848.61276526 Eh
Potential Energy -1073.42151119 Eh
Kinetic Energy 535.84676799 Eh
Virial Ratio 2.00322476

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.70157 1.84479 0.14322
y -6.54480 4.54894 -1.99586
z 2.22993 -1.30685 0.92308
μ [Debye] 5.60123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -537.5747432 Eh
Final Single Point Energy -537.5747432
CPCM Dielectric -0.01624244 Eh
Nuclear Repulsion 668.42892478 Eh

Report data Creative Commons License
This HTML file Creative Commons License