GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT exo_THC_Ag_217frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291969
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C14H17O2
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 1

Bond distances

Atom1 Atom2 Distance
O1 C5 1.535030
O1 C11 1.256641
O2 C14 1.287247
O2 H29 0.962896
C3 C5 1.557252
C3 C6 1.540199
C3 C4 1.524427
C3 H17 1.097699
C4 C9 1.499908
C4 C7 1.322162
C5 C12 1.518241
C5 C13 1.512732
C6 C8 1.528858
C6 H18 1.090825
C6 H19 1.090246
C7 C14 1.490796
C7 C11 1.455571
C8 C10 1.500678
C8 H21 1.095563
C8 H20 1.088967
C9 C10 1.506813
C9 H30 1.098358
C9 H31 1.090490
C10 C16 1.323397
C11 C15 1.412250
C12 H23 1.090787
C12 H22 1.088661
C12 H24 1.087846
C13 H27 1.089194
C13 H26 1.088849
C13 H25 1.088606
C14 C15 1.392783
C15 H28 1.076264
C16 H33 1.083089
C16 H32 1.082457

Total SCF energy

Value Units
Total Energy -689.73710400 Eh
Nuclear Repulsion 1132.63571901 Eh
Electronic Energy -1822.37282301 Eh
One Electron Energy -3169.21625713 Eh
Two Electron Energy 1346.84343412 Eh
Potential Energy -1378.96084464 Eh
Kinetic Energy 689.22374064 Eh
Virial Ratio 2.00074484
DLPNO-CCSD(T) CCSD Energy -692.52784269 Eh
DLPNO-CCSD(T) CCSD(T) Energy -692.65260431
T1 diagnostic 0.012357289

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.41168 -13.91711 -0.50543
y -9.40905 9.90555 0.49650
z 1.23888 -1.30179 -0.06291
μ [Debye] 1.80794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -689.737104 Eh
Nuclear Repulsion 1132.63571901 Eh
DLPNO-CCSD(T) CCSD Energy -692.52784269 Eh
DLPNO-CCSD(T) CCSD(T) Energy -692.65260431

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