GENERAL INFO

Title: 4_dplno
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97675
Program: Orca 4.0.1.2 - RELEASE
Author: Arranz, Isabel
Formula: C15H14
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 H2 1.098186
C1 C8 1.522187
C1 H3 1.097831
C1 C4 1.505192
C4 H7 1.089168
C4 C5 1.341861
C5 H6 1.090896
C5 C19 1.471425
C8 C10 1.399949
C8 C9 1.402511
C9 C11 1.394722
C9 H12 1.086886
C10 H14 1.087584
C10 C13 1.397412
C11 H16 1.086728
C11 C15 1.397905
C13 H17 1.086734
C13 C15 1.395634
C15 H18 1.086432
C19 C21 1.406973
C19 C20 1.408868
C20 H23 1.085736
C20 C22 1.392090
C21 C24 1.394702
C21 H25 1.087416
C22 H27 1.086680
C22 C26 1.398911
C24 C26 1.395573
C24 H28 1.086590
C26 H29 1.086247

Total SCF energy

Value Units
Total Energy -576.36384754 Eh
Nuclear Repulsion 824.63800530 Eh
Electronic Energy -1401.00185284 Eh
One Electron Energy -2414.97642714 Eh
Two Electron Energy 1013.97457430 Eh
Potential Energy -1151.84363970 Eh
Kinetic Energy 575.47979216 Eh
Virial Ratio 2.00153621
DLPNO-CCSD(T) CCSD Energy -578.76057519 Eh
DLPNO-CCSD(T) CCSD(T) Energy -578.88049979
T1 diagnostic 0.010000187

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.68059 0.65084 -0.02975
y 0.69166 -0.69883 -0.00717
z 0.82176 -0.80475 0.01701
μ [Debye] 0.08899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -576.36384754 Eh
Final Single Point Energy -578.88049979 Eh
Nuclear Repulsion 824.6380053 Eh
DLPNO-CCSD(T) CCSD Energy -578.76057519 Eh
DLPNO-CCSD(T) CCSD(T) Energy -578.88049979

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