GENERAL INFO

Title: /Rsb2/Rsb2-sp Rsb2_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5906
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C16H17
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 H19 1.100539
C1 H17 1.100866
C1 C2 1.524195
C1 H18 1.101346
C2 H20 1.103641
C2 C9 1.553020
C2 C3 1.512482
C3 C4 1.399606
C3 C8 1.400368
C4 H21 1.093746
C4 C5 1.393436
C5 H22 1.093023
C5 C6 1.394311
C6 C7 1.394490
C6 H23 1.092905
C7 C8 1.394158
C7 H24 1.093216
C8 H25 1.093022
C9 H26 1.103691
C9 H27 1.102878
C9 C10 1.487084
C10 C11 1.415752
C10 H28 1.095763
C11 C16 1.423629
C11 C12 1.422506
C12 H29 1.090878
C12 C13 1.386237
C13 C14 1.399996
C13 H30 1.093233
C14 H31 1.092533
C14 C15 1.400731
C15 C16 1.385386
C15 H32 1.093258
C16 H33 1.093771

Solvation input

CPCM Dielectric -0.00622404867472Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -615.99328314993818 Eh
Nuclear Repulsion 1034.89111576596861 Eh
Electronic Energy -1650.87817486723202 Eh
One Electron Energy -2888.64265756130862 Eh
Two Electron Energy 1237.76448269407661 Eh
Potential Energy -1231.32410287763514 Eh
Kinetic Energy 615.33081972769708 Eh
Virial Ratio 2.00107659717505

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 -615.99328315 Eh
CPCM Dielectric -0.00622405 Eh
Nuclear Repulsion 1034.89111577 Eh
<S^2> 1.335 (expected value: 0.75)

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