GENERAL INFO

Title: E061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200292
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C4H6O2
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 C3 1.515336
C1 C2 1.507594
C1 H6 1.102866
C1 H11 1.096668
C2 O4 1.353554
C2 O12 1.202307
C3 C5 1.517363
C3 H7 1.100382
C3 H10 1.096953
O4 C5 1.438600
C5 H9 1.102456
C5 H8 1.097108

Solvation input

CPCM Dielectric -0.01200008Eh

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 -306.52181116 Eh
Nuclear Repulsion 241.56647269 Eh
Electronic Energy -548.08828386 Eh
One Electron Energy -894.92468933 Eh
Two Electron Energy 346.83640548 Eh
Potential Energy -612.11922134 Eh
Kinetic Energy 305.59741017 Eh
Virial Ratio 2.00302490

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.80599 -4.66602 2.13996
y 2.95083 -2.21255 0.73828
z 0.46999 -0.25337 0.21662
μ [Debye] 5.78025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -306.52181116 Eh
Final Single Point Energy -306.52181116
CPCM Dielectric -0.01200008 Eh
Nuclear Repulsion 241.56647269 Eh

Report data Creative Commons License
This HTML file Creative Commons License