GENERAL INFO

Title: /A1/A1-sp A1_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5930
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C9H10
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
C1 H17 1.102527
C1 H18 1.098416
C1 H19 1.101910
C1 C2 1.502491
C2 C3 1.484860
C2 C9 1.343427
C3 C8 1.405747
C3 C4 1.404222
C4 H10 1.091579
C4 C5 1.394013
C5 C6 1.393104
C5 H11 1.093006
C6 C7 1.395981
C6 H12 1.092762
C7 C8 1.390876
C7 H13 1.093034
C8 H14 1.092168
C9 H16 1.092593
C9 H15 1.093308

Solvation input

CPCM Dielectric -0.00417636992580Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -346.74309624975399 Eh
Nuclear Repulsion 399.62076321125869 Eh
Electronic Energy -746.35968309108694 Eh
One Electron Energy -1259.75622631491797 Eh
Two Electron Energy 513.39654322383103 Eh
Potential Energy -692.92719292835545 Eh
Kinetic Energy 346.18409667860146 Eh
Virial Ratio 2.00161474653664
DLPNO-CCSD(T1) CCSD Energy -348.20886047 Eh
T1 diagnostic 0.010005473

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.74309625 Eh
CPCM Dielectric -0.00417637 Eh
Nuclear Repulsion 399.62076321 Eh
DLPNO-CCSD(T1) CCSD Energy -348.20886047 Eh

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