GENERAL INFO

Title: /bicycle_references REF7_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478919
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C8H14
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 H9 1.085322
C1 H10 1.083140
C1 C2 1.327015
C2 H11 1.087021
C2 C3 1.499377
C3 H13 1.095319
C3 C4 1.533712
C3 H12 1.092258
C4 C5 1.524518
C4 H15 1.095072
C4 H14 1.093077
C5 H16 1.095395
C5 C6 1.532841
C5 H17 1.092176
C6 H18 1.093581
C6 H19 1.094311
C6 C7 1.498375
C7 H20 1.088780
C7 C8 1.326423
C8 H22 1.083132
C8 H21 1.085206

Solvation input

CPCM Dielectric -0.00491303241308Eh

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 -313.22767201524027 Eh
Nuclear Repulsion 350.43837388475197 Eh
Electronic Energy -663.66114053255455 Eh
One Electron Energy -1114.10703456221768 Eh
Two Electron Energy 450.44589402966307 Eh
Potential Energy -624.98973621797631 Eh
Kinetic Energy 311.76206420273604 Eh
Virial Ratio 2.00470104602448

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.078880246 0.096691397 0.017811151
y -0.271648163 0.426245464 0.154597302
z 0.172096782 -0.287437857 -0.115341075
μ [Debye] 0.492355697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -313.22767202 Eh
Dispersion correction -0.00065018 Eh
Final Single Point Energy -313.22832219 Eh
CPCM Dielectric -0.00491303 Eh
Nuclear Repulsion 350.43837388 Eh

Report data Creative Commons License
This HTML file Creative Commons License