GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 2_Me_2-6_octadiene_Ag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292010
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C9H15Ag
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 C2 1.539068
C1 C3 1.509563
C1 H10 1.096390
C1 H11 1.091010
C2 C5 1.519313
C2 H12 1.097589
C2 H13 1.092602
C3 Ag25 2.365580
C3 C4 1.354348
C3 H14 1.089075
C4 C6 1.507168
C4 C7 1.505394
C5 C8 1.334778
C5 H15 1.095722
C6 H18 1.093637
C6 H16 1.092208
C6 H17 1.089515
C7 H21 1.093797
C7 H20 1.091701
C7 H19 1.087694
C8 Ag25 2.096098
C8 C9 1.502326
C9 H24 1.096934
C9 H23 1.092649
C9 H22 1.092551

Total SCF energy

Value Units
Total Energy -495.70711924 Eh
Nuclear Repulsion 648.09657846 Eh
Electronic Energy -1143.80369770 Eh
One Electron Energy -2021.80197827 Eh
Two Electron Energy 877.99828057 Eh
Potential Energy -901.57161229 Eh
Kinetic Energy 405.86449305 Eh
Virial Ratio 2.22136114
DLPNO-CCSD(T) CCSD Energy -497.96527463 Eh
DLPNO-CCSD(T) CCSD(T) Energy -498.05149083
T1 diagnostic 0.011796954

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.46962 -11.46098 2.00864
y -59.86983 60.08632 0.21649
z -5.88237 6.19701 0.31464
μ [Debye] 5.19703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -495.70711924 Eh
Final Single Point Energy -498.05149083
Nuclear Repulsion 648.09657846 Eh
DLPNO-CCSD(T) CCSD Energy -497.96527463 Eh
DLPNO-CCSD(T) CCSD(T) Energy -498.05149083

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