GENERAL INFO

Title: E031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200321
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H10O2
Calculation type: Single point
Method: RKS

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 C7 1.490979
C1 O3 1.348372
C1 O2 1.207733
O3 C4 1.424542
C4 C11 1.497071
C4 H6 1.103597
C4 H5 1.102764
C7 H9 1.098080
C7 H8 1.097875
C7 H10 1.093828
C11 C12 1.402030
C11 C13 1.398292
C12 C14 1.392062
C12 H17 1.094261
C13 C15 1.396216
C13 H18 1.091324
C14 C16 1.396495
C14 H19 1.092919
C15 C16 1.393452
C15 H20 1.093069
C16 H21 1.092696

Solvation input

CPCM Dielectric -0.01089434Eh

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 -499.46002048 Eh
Nuclear Repulsion 565.14084233 Eh
Electronic Energy -1064.60086280 Eh
One Electron Energy -1797.67836880 Eh
Two Electron Energy 733.07750599 Eh
Potential Energy -997.29966075 Eh
Kinetic Energy 497.83964027 Eh
Virial Ratio 2.00325482

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.22250 0.15207 0.37457
y 2.68305 -1.95526 0.72779
z 0.16089 -0.11336 0.04753
μ [Debye] 2.08402

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.46002048 Eh
CPCM Dielectric -0.01089434 Eh
Nuclear Repulsion 565.14084233 Eh

Report data Creative Commons License
This HTML file Creative Commons License