GENERAL INFO

Title: SP_A0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484551
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13
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 H7 1.083803
C1 C2 1.391043
C1 C6 1.390148
C2 H8 1.083539
C2 C3 1.386151
C3 H9 1.085327
C3 C4 1.394558
C4 C12 1.537308
C4 C5 1.393563
C5 C6 1.386702
C5 H10 1.085279
C6 H11 1.083535
C12 H13 1.086461
C12 H14 1.089914
C12 C27 1.464014
H15 C27 1.088406
C16 C18 1.419681
C16 C27 1.396225
C16 C17 1.419148
C17 C19 1.376313
C17 H20 1.084729
C18 C21 1.373121
C18 H22 1.082512
C19 C23 1.394767
C19 H24 1.082755
C21 H25 1.082901
C21 C23 1.400043
C23 H26 1.084907

Total SCF energy

Value Units
Total Energy -541.43825815576827 Eh
Nuclear Repulsion 779.53345277115238 Eh
Electronic Energy -1320.97171554355009 Eh
One Electron Energy -2259.76348985183768 Eh
Two Electron Energy 938.79177430828770 Eh
Potential Energy -1080.41272837846191 Eh
Kinetic Energy 538.97447022269375 Eh
Virial Ratio 2.00457125164399

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.406425010 -0.268763042 0.137661968
y -0.475675656 1.934267907 1.458592250
z -0.020795736 -0.393392584 -0.414188320
μ [Debye] 3.869877342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -541.43825816 Eh
Dispersion correction -0.06239029 Eh
Final Single Point Energy -541.50064845 Eh
Nuclear Repulsion 779.53345277 Eh

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