GENERAL INFO

Title: /pa dlpno_ccsdt_anion_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449042
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C9H3F6O2
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 -1

Bond distances

Atom1 Atom2 Distance
O1 C2 1.244798
C2 O3 1.244829
C2 C4 1.553265
C4 C17 1.387352
C4 C5 1.386495
C5 H18 1.081601
C5 C6 1.389169
C6 C7 1.498696
C6 C11 1.386120
C7 F8 1.352016
C7 F9 1.353756
C7 F10 1.348273
C11 H19 1.078646
C11 C12 1.387097
C12 C13 1.498677
C12 C17 1.388389
C13 F15 1.352509
C13 F14 1.347147
C13 F16 1.354563
C17 H20 1.081400

Total SCF energy

Value Units
Total Energy -1089.51656021475833 Eh
Nuclear Repulsion 1254.30658664081739 Eh
Electronic Energy -2343.82312915457851 Eh
One Electron Energy -4020.21274102576081 Eh
Two Electron Energy 1676.38961187118230 Eh
Potential Energy -2178.31426138416373 Eh
Kinetic Energy 1088.79770116940517 Eh
Virial Ratio 2.00066023196465
DLPNO-CCSD(T) CCSD Energy -1093.13619506 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1093.28937381
T1 diagnostic 0.012725367

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -5.316661811 8.318733633 3.002071823
y -6.619020963 10.370490891 3.751469928
z 1.726120771 -2.720265257 -0.994144486
μ [Debye] 12.471472500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1089.51656021 Eh
Final Single Point Energy -1093.28937381 Eh
Nuclear Repulsion 1254.30658664 Eh
DLPNO-CCSD(T) CCSD Energy -1093.13619506 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1093.28937381

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