GENERAL INFO

Title: 2_dplno
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97673
Program: Orca 4.0.1.2 - RELEASE
Author: Arranz, Isabel
Formula: C9H9Br
Calculation type: Single point
Method: DLPNO-CCSD(T)

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 C4 1.467000
C1 H3 1.088348
C1 Br8 2.110636
C1 H2 1.088254
C4 H7 1.086933
C4 C5 1.347674
C5 C9 1.464878
C5 H6 1.090500
C9 C11 1.407667
C9 C10 1.409516
C10 C12 1.391245
C10 H13 1.085445
C11 H15 1.087085
C11 C14 1.393786
C12 H17 1.086304
C12 C16 1.399274
C14 H18 1.086202
C14 C16 1.395881
C16 H19 1.086113

Total SCF energy

Value Units
Total Energy -2918.57428033 Eh
Nuclear Repulsion 639.18746551 Eh
Electronic Energy -3557.76174583 Eh
One Electron Energy -5320.95300089 Eh
Two Electron Energy 1763.19125506 Eh
Potential Energy -5836.47000488 Eh
Kinetic Energy 2917.89572455 Eh
Virial Ratio 2.00023255
DLPNO-CCSD(T) CCSD Energy -2920.30063048 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2920.38153918
T1 diagnostic 0.009703728

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -23.94003 23.23119 -0.70883
y 24.69103 -23.88854 0.80249
z -26.60767 26.29497 -0.31269
μ [Debye] 2.83523

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2918.57428033 Eh
Final Single Point Energy -2920.38153918 Eh
Nuclear Repulsion 639.18746551 Eh
DLPNO-CCSD(T) CCSD Energy -2920.30063048 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2920.38153918

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