GENERAL INFO

Title: /base-reactants/base-reactants-6omenaph/base-reactants-6omenaph-orcasp base_reactants_6omenaph
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5224
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C11H10O
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 H17 1.100403
C1 C2 1.388142
C1 C3 1.420181
C2 H13 1.101537
C2 C6 1.423722
C3 C4 1.388000
C3 H11 1.100787
C4 C5 1.426198
C4 H12 1.101488
C5 C6 1.442469
C5 C10 1.427059
C6 C7 1.428406
C7 C8 1.380485
C7 H15 1.101263
C8 H16 1.099634
C8 C9 1.429101
C9 O18 1.361228
C9 C10 1.393148
C10 H14 1.098516
O18 C19 1.414137
C19 H20 1.105748
C19 H21 1.113517
C19 H22 1.113515

Solvation input

CPCM Dielectric -0.00666489Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 2.2940

Total SCF energy

Value Units
Total Energy -498.91433049 Eh
Nuclear Repulsion 631.73119459 Eh
Electronic Energy -1130.64552508 Eh
One Electron Energy -1928.81621036 Eh
Two Electron Energy 798.17068528 Eh
Potential Energy -995.64793845 Eh
Kinetic Energy 496.73360796 Eh
Virial Ratio 2.00439012
MP2 Energy -499.80105635 Eh
Dispersion correction -0.014020371 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.34343 2.12174 -0.22169
y -1.44734 1.26164 -0.18570
z -2.90480 2.49005 -0.41475
μ [Debye] 1.28518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -498.91433049 Eh
CPCM Dielectric -0.00666489 Eh
Nuclear Repulsion 631.73119459 Eh
MP2 Energy -499.80105635 Eh
Dispersion correction -0.014020371 Eh

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