GENERAL INFO

Title: /base-reactants/base-reactants-6cnnaph/base-reactants-6cnnaph-orcasp base_reactants_6cnnaph
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5230
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C11H7N
Calculation type: Single point
Method:

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 C2 1.387299
C1 H17 1.100454
C1 C3 1.421653
C2 H13 1.101019
C2 C6 1.424596
C3 C4 1.386214
C3 H11 1.100332
C4 H12 1.100963
C4 C5 1.426908
C5 C10 1.421191
C5 C6 1.443990
C6 C7 1.426942
C7 H15 1.100884
C7 C8 1.382340
C8 C9 1.432555
C8 H16 1.099034
C9 C18 1.434098
C9 C10 1.397410
C10 H14 1.099998
C18 N19 1.174449

Solvation input

CPCM Dielectric -0.00951972Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -476.68931298 Eh
Nuclear Repulsion 575.12676422 Eh
Electronic Energy -1051.81607720 Eh
One Electron Energy -1783.13751027 Eh
Two Electron Energy 731.32143307 Eh
Potential Energy -951.21566643 Eh
Kinetic Energy 474.52635345 Eh
Virial Ratio 2.00455814
MP2 Energy -477.53830812 Eh
Dispersion correction -0.013458549 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.21316 -5.76732 2.44584
y 1.06699 -0.69993 0.36706
z -0.83376 0.72771 -0.10605
μ [Debye] 6.29223

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.68931298 Eh
CPCM Dielectric -0.00951972 Eh
Nuclear Repulsion 575.12676422 Eh
MP2 Energy -477.53830812 Eh
Dispersion correction -0.013458549 Eh

Report data Creative Commons License
This HTML file Creative Commons License