GENERAL INFO

Title: /ethylbenzene/ethylbenzene-sp ethylbenzene_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5924
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C8H10
Calculation type: Single point
Method: DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 C2 1.102266
C2 H15 1.102263
C2 C4 1.505596
C2 C3 1.526897
C3 H18 1.101089
C3 H17 1.101259
C3 H16 1.101259
C4 C13 1.400468
C4 C5 1.400476
C5 C6 1.394248
C5 H12 1.094285
C6 H7 1.093205
C6 C8 1.394825
C8 H9 1.092881
C8 C10 1.394826
C10 C13 1.394244
C10 H11 1.093192
C13 H14 1.094273

Solvation input

CPCM Dielectric -0.00334618400116Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -308.88279807651890 Eh
Nuclear Repulsion 339.80768537508396 Eh
Electronic Energy -648.68713726760166 Eh
One Electron Energy -1089.77898150412352 Eh
Two Electron Energy 441.09184423652187 Eh
Potential Energy -617.28293582344145 Eh
Kinetic Energy 308.40013774692255 Eh
Virial Ratio 2.00156504576529
DLPNO-CCSD(T1) CCSD Energy -310.20363514 Eh
T1 diagnostic 0.009494467

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -308.88279808 Eh
CPCM Dielectric -0.00334618 Eh
Nuclear Repulsion 339.80768538 Eh
DLPNO-CCSD(T1) CCSD Energy -310.20363514 Eh

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