GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT Isoprene_AgH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292005
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C5H9Ag
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 C5 1.499931
C1 H3 1.094704
C1 H2 1.094046
C1 H4 1.090093
C5 C8 1.503175
C5 C6 1.337612
C6 C10 1.472632
C6 H7 1.087301
C8 H14 1.096293
C8 H9 1.093456
C8 H13 1.090287
C10 Ag15 2.121844
C10 H11 1.088644
C10 H12 1.087743

Total SCF energy

Value Units
Total Energy -340.71401994 Eh
Nuclear Repulsion 282.62963871 Eh
Electronic Energy -623.34365864 Eh
One Electron Energy -1085.54845015 Eh
Two Electron Energy 462.20479151 Eh
Potential Energy -591.73186807 Eh
Kinetic Energy 251.01784813 Eh
Virial Ratio 2.35732986
DLPNO-CCSD(T) CCSD Energy -342.26351968 Eh
DLPNO-CCSD(T) CCSD(T) Energy -342.31885063
T1 diagnostic 0.014671245

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 106.59305 -107.83477 -1.24173
y -0.39402 -0.03930 -0.43332
z -9.25569 9.79332 0.53763
μ [Debye] 3.61141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -340.71401994 Eh
Final Single Point Energy -342.31885063
Nuclear Repulsion 282.62963871 Eh
DLPNO-CCSD(T) CCSD Energy -342.26351968 Eh
DLPNO-CCSD(T) CCSD(T) Energy -342.31885063

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