GENERAL INFO

Title: SP_TSAB2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484612
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H12Cl
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.393880
C1 Cl27 1.718732
C1 C2 1.390598
C2 H7 1.082259
C2 C3 1.381821
C3 H8 1.085075
C3 C4 1.399420
C4 C11 1.458316
C4 C5 1.400440
C5 C6 1.379855
C5 H9 1.083927
C6 H10 1.082341
C11 H13 1.310501
C11 H12 1.087820
C11 C26 1.404785
H13 C26 1.323807
H14 C26 1.087926
C15 C26 1.457999
C15 C16 1.399281
C15 C17 1.400354
C16 C18 1.384435
C16 H19 1.085231
C17 C20 1.382301
C17 H21 1.084059
C18 H23 1.083133
C18 C22 1.389934
C20 H24 1.083238
C20 C22 1.393261
C22 H25 1.084001

Total SCF energy

Value Units
Total Energy -1001.02536969887115 Eh
Nuclear Repulsion 917.91656851588687 Eh
Electronic Energy -1918.94193458634300 Eh
One Electron Energy -3168.95440855274137 Eh
Two Electron Energy 1250.01247396639837 Eh
Potential Energy -1998.86042299066821 Eh
Kinetic Energy 997.83505329179695 Eh
Virial Ratio 2.00319723825752

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.110625274 -0.974305902 0.136319372
y 24.092858245 -21.742025013 2.350833232
z -1.255084319 0.844840931 -0.410243388
μ [Debye] 6.075535026

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1001.0253697 Eh
Dispersion correction -0.06459428 Eh
Final Single Point Energy -1001.08996398 Eh
Nuclear Repulsion 917.91656852 Eh

Report data Creative Commons License
This HTML file Creative Commons License