GENERAL INFO

Title: /TSdp-Rp-2-1/TSdp-Rp-2-1-sp TSdp_Rp_2_1_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5880
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 H34 1.101494
C1 H35 1.101559
C1 H36 1.101100
C1 C2 1.540486
C2 C3 1.514119
C2 H18 1.103884
C2 C9 1.496143
C3 C8 1.400532
C3 C4 1.398834
C4 C5 1.394996
C4 H19 1.093424
C5 H20 1.093240
C5 C6 1.394015
C6 C7 1.395493
C6 H21 1.092929
C7 H22 1.093233
C7 C8 1.393302
C8 H23 1.093218
C9 H24 1.095376
C9 H25 1.094503
C10 H26 1.094461
C10 C11 1.477145
C10 C17 1.368032
C11 C12 1.402995
C11 C16 1.403624
C12 C13 1.392665
C12 H27 1.091274
C13 C14 1.395359
C13 H28 1.093249
C14 C15 1.395155
C14 H29 1.092798
C15 C16 1.392435
C15 H30 1.093104
C16 H31 1.094029
C17 H33 1.092216
C17 H32 1.092282

Solvation input

CPCM Dielectric -0.00563623031564Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -654.97335832577960 Eh
Nuclear Repulsion 1143.44711287865721 Eh
Electronic Energy -1798.41483497412128 Eh
One Electron Energy -3157.34129833931183 Eh
Two Electron Energy 1358.92646336519056 Eh
Potential Energy -1309.42734236088290 Eh
Kinetic Energy 654.45398403510330 Eh
Virial Ratio 2.00079359940247

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 -654.97335833 Eh
CPCM Dielectric -0.00563623 Eh
Nuclear Repulsion 1143.44711288 Eh
<S^2> 2.063 (expected value: 0.75)

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