GENERAL INFO

Title: /housane_references REF21_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479113
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C5H8
Calculation type: Single point
Method: DFT ( M062X )

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 1.494681
C1 H6 1.080667
C1 C4 1.520953
C1 C2 1.526652
C2 C3 1.556781
C2 H7 1.091441
C2 H8 1.088148
C3 H10 1.091461
C3 H9 1.088156
C3 C4 1.526679
C4 H11 1.080680
C4 C5 1.494823
C5 H12 1.081734
C5 H13 1.085725

Solvation input

CPCM Dielectric -0.00201158740433Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -195.28000761159103 Eh
Nuclear Repulsion 176.77198129792512 Eh
Electronic Energy -372.04997637626383 Eh
One Electron Energy -611.30577551700867 Eh
Two Electron Energy 239.25579914074484 Eh
Potential Energy -389.65276969998695 Eh
Kinetic Energy 194.37276208839589 Eh
Virial Ratio 2.00466755482326

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.551590448 0.497674614 -0.053915833
y -0.170437506 0.213920039 0.043482533
z 0.662446010 -0.770001650 -0.107555640
μ [Debye] 0.325170018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -195.28000761 Eh
Dispersion correction -0.00010376 Eh
Final Single Point Energy -195.28011138 Eh
CPCM Dielectric -0.00201159 Eh
Nuclear Repulsion 176.7719813 Eh

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