GENERAL INFO

Title: /Rsb1/Rsb1-sp Rsb1_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5908
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C8H9
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 H11 1.098402
C1 H9 1.105545
C1 H10 1.105543
C1 C2 1.487166
C2 C3 1.416959
C2 H12 1.094456
C3 C4 1.422289
C3 C8 1.422772
C4 C5 1.387673
C4 H13 1.092281
C5 H14 1.093278
C5 C6 1.399466
C6 C7 1.401078
C6 H15 1.092509
C7 C8 1.385573
C7 H16 1.093257
C8 H17 1.093726

Solvation input

CPCM Dielectric -0.00304463377207Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -308.28323170931958 Eh
Nuclear Repulsion 328.25373943811326 Eh
Electronic Energy -636.53392651366073 Eh
One Electron Energy -1066.10102967134299 Eh
Two Electron Energy 429.56710315768225 Eh
Potential Energy -616.29030835689673 Eh
Kinetic Energy 308.00707664757715 Eh
Virial Ratio 2.00089658674323

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 -308.28323171 Eh
CPCM Dielectric -0.00304463 Eh
Nuclear Repulsion 328.25373944 Eh
<S^2> 1.329 (expected value: 0.75)

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