GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449041
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C9H4F6O2
Calculation type: Single point
Method: DLPNO-CCSD(T) tightpno

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.201384
C2 O3 1.346290
C2 C4 1.491672
O3 H18 0.967800
C4 C17 1.383965
C4 C5 1.392180
C5 H19 1.079327
C5 C6 1.379286
C6 C7 1.506005
C6 C11 1.390945
C7 F9 1.346549
C7 F10 1.339276
C7 F8 1.346416
C11 C12 1.380595
C11 H20 1.079995
C12 C17 1.389520
C12 C13 1.505900
C13 F14 1.345902
C13 F16 1.345963
C13 F15 1.340722
C17 H21 1.079681

Total SCF energy

Value Units
Total Energy -1090.06191600973807 Eh
Nuclear Repulsion 1275.02383168117103 Eh
Electronic Energy -2365.08600194808741 Eh
One Electron Energy -4043.44855226091295 Eh
Two Electron Energy 1678.36255031282553 Eh
Potential Energy -2179.37502820593454 Eh
Kinetic Energy 1089.31311219619647 Eh
Virial Ratio 2.00068740916194
DLPNO-CCSD(T) CCSD Energy -1093.6740373 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1093.82422266
T1 diagnostic 0.012401306

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.718524218 7.895077849 -0.823446369
y -9.307272768 9.200919691 -0.106353077
z 3.238935304 -3.098728205 0.140207099
μ [Debye] 2.140297955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1090.06191601 Eh
Final Single Point Energy -1093.82422266 Eh
Nuclear Repulsion 1275.02383168 Eh
DLPNO-CCSD(T) CCSD Energy -1093.6740373 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1093.82422266

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