GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT Ag_isoprene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292007
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C6H11Ag
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
Ag1 C2 2.107624
C2 C5 1.526993
C2 H4 1.091203
C2 H3 1.090448
C5 C8 1.500599
C5 H6 1.095393
C5 H7 1.092730
C8 C9 1.330994
C8 H14 1.089078
C9 C15 1.502968
C9 C10 1.502393
C10 H12 1.093364
C10 H13 1.093324
C10 H11 1.087620
C15 H17 1.093648
C15 H18 1.093611
C15 H16 1.089565

Total SCF energy

Value Units
Total Energy -379.75531109 Eh
Nuclear Repulsion 357.27846884 Eh
Electronic Energy -737.03377993 Eh
One Electron Energy -1286.67802296 Eh
Two Electron Energy 549.64424303 Eh
Potential Energy -669.77000835 Eh
Kinetic Energy 290.01469726 Eh
Virial Ratio 2.30943471
DLPNO-CCSD(T) CCSD Energy -381.4907454 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.55313181
T1 diagnostic 0.014512574

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -128.62081 129.68271 1.06191
y -9.70752 9.05803 -0.64949
z -6.30630 6.29052 -0.01578
μ [Debye] 3.16424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -379.75531109 Eh
Final Single Point Energy -381.55313181
Nuclear Repulsion 357.27846884 Eh
DLPNO-CCSD(T) CCSD Energy -381.4907454 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.55313181

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