GENERAL INFO

Title: /styrene/styrene-sp styrene_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5888
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C8H8
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 C3 1.096383
H2 C4 1.092482
C3 C7 1.469196
C3 C6 1.339134
C4 C7 1.405595
C4 C8 1.390331
H5 C8 1.092980
C6 H16 1.092678
C6 H15 1.093930
C7 C9 1.403674
C8 C10 1.397230
C9 C11 1.393401
C9 H12 1.093741
C10 C11 1.393624
C10 H13 1.092754
C11 H14 1.092943

Solvation input

CPCM Dielectric -0.00439379112197Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -307.69533466638813 Eh
Nuclear Repulsion 319.61802050667029 Eh
Electronic Energy -627.30896138193646 Eh
One Electron Energy -1047.97776190079367 Eh
Two Electron Energy 420.66880051885721 Eh
Potential Energy -614.87388888819737 Eh
Kinetic Energy 307.17855422180918 Eh
Virial Ratio 2.00168234545503
DLPNO-CCSD(T1) CCSD Energy -308.97854284 Eh
T1 diagnostic 0.010213508

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -307.69533467 Eh
CPCM Dielectric -0.00439379 Eh
Nuclear Repulsion 319.61802051 Eh
DLPNO-CCSD(T1) CCSD Energy -308.97854284 Eh

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