GENERAL INFO

Title: SP_A12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484555
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H17
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 C2 1.413383
C1 C6 1.412859
C1 C27 1.459840
C2 C3 1.364297
C2 H7 1.082550
C3 H8 1.085564
C3 C4 1.423345
C4 C11 1.565812
C4 C5 1.421956
C4 C26 1.673246
C5 C6 1.364420
C5 H9 1.084085
C6 H10 1.083344
C11 C26 1.438778
C11 H12 1.081815
C11 H13 1.082192
H14 C26 1.083663
C15 C26 1.480082
C15 C17 1.393526
C15 C16 1.395269
C16 C18 1.385204
C16 H19 1.085504
C17 H21 1.084102
C17 C20 1.388309
C18 C22 1.391024
C18 H23 1.083625
C20 C22 1.388862
C20 H24 1.083673
C22 H25 1.083826
C27 H30 1.082307
C27 C28 1.524672
C27 C29 1.524771
C28 H31 1.082741
C28 H32 1.082127
C28 C29 1.478786
C29 H33 1.082104
C29 H34 1.082706

Total SCF energy

Value Units
Total Energy -658.24152110034845 Eh
Nuclear Repulsion 1089.98289722645109 Eh
Electronic Energy -1748.22441974780259 Eh
One Electron Energy -3032.57262075585686 Eh
Two Electron Energy 1284.34820100805428 Eh
Potential Energy -1313.42650984915963 Eh
Kinetic Energy 655.18498874881129 Eh
Virial Ratio 2.00466514404943

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.769008232 1.368722813 0.599714581
y -7.407692321 6.391431032 -1.016261288
z -0.466899606 0.669280732 0.202381126
μ [Debye] 3.043162499

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -658.2415211 Eh
Dispersion correction -0.07769531 Eh
Final Single Point Energy -658.31921641 Eh
Nuclear Repulsion 1089.98289723 Eh

Report data Creative Commons License
This HTML file Creative Commons License