GENERAL INFO

Title: /base-reactants/base-reactants-naphh base-reactants-naphh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/197
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C10H8
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 1.386809
C1 H18 1.100424
C1 C3 1.421631
C2 H13 1.101533
C2 C6 1.426500
C3 H11 1.100823
C3 C4 1.386854
C4 H12 1.101508
C4 C5 1.426498
C5 C10 1.426470
C5 C6 1.444673
C6 C7 1.426456
C7 C8 1.386819
C7 H16 1.101521
C8 H17 1.100826
C8 C9 1.421602
C9 H14 1.100831
C9 C10 1.386845
C10 H15 1.101517

Solvation input

CPCM Dielectric -0.00548633Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -384.68380718 Eh
Nuclear Repulsion 454.45705387 Eh
Electronic Energy -839.14086105 Eh
One Electron Energy -1419.47867526 Eh
Two Electron Energy 580.33781421 Eh
Potential Energy -767.57609829 Eh
Kinetic Energy 382.89229111 Eh
Virial Ratio 2.00467890
MP2 Energy -385.38722741 Eh
Dispersion correction -0.011880310 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00088 0.00086 -0.00002
y 0.00036 -0.00025 0.00010
z -0.00025 0.00012 -0.00013
μ [Debye] 0.00043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.68380718 Eh
CPCM Dielectric -0.00548633 Eh
Nuclear Repulsion 454.45705387 Eh
MP2 Energy -385.38722741 Eh
Dispersion correction -0.011880310 Eh

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