GENERAL INFO

Title: /Rp2/Rp2-sp Rp2_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5912
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C17H19
Calculation type: Single point
Method: DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.529609
C1 H36 1.100410
C1 H35 1.101903
C1 H34 1.101687
C2 C9 1.532219
C2 H18 1.104439
C2 C3 1.513381
C3 C4 1.397751
C3 C8 1.400482
C4 C5 1.395127
C4 H19 1.094265
C5 C6 1.392920
C5 H20 1.093267
C6 H21 1.092966
C6 C7 1.395794
C7 H22 1.093020
C7 C8 1.391647
C8 H23 1.093195
C9 H24 1.103099
C9 H25 1.103995
C9 C10 1.541127
C10 H26 1.112225
C10 C11 1.517469
C10 C17 1.492435
C11 C12 1.396660
C11 C16 1.400444
C12 H27 1.093100
C12 C13 1.394076
C13 H28 1.092998
C13 C14 1.393755
C14 H29 1.092992
C14 C15 1.395451
C15 C16 1.392654
C15 H30 1.093297
C16 H31 1.094198
C17 H33 1.092995
C17 H32 1.093895

Solvation input

CPCM Dielectric -0.00537190132209Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -655.00776862748330 Eh
Nuclear Repulsion 1182.72324125459386 Eh
Electronic Energy -1837.72563798075498 Eh
One Electron Energy -3236.12167579751122 Eh
Two Electron Energy 1398.39603781675623 Eh
Potential Energy -1309.42514298662172 Eh
Kinetic Energy 654.41737435913853 Eh
Virial Ratio 2.00090216777775

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -655.00776863 Eh
CPCM Dielectric -0.0053719 Eh
Nuclear Repulsion 1182.72324125 Eh
<S^2> 1.657 (expected value: 0.75)

Report data Creative Commons License
This HTML file Creative Commons License