GENERAL INFO

Title: CH3I_dplno
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97840
Program: Orca 4.0.1.2 - RELEASE
Author: Arranz, Isabel
Formula: CH3I
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 H2 1.087923
C1 H4 1.087919
C1 I5 2.203135
C1 H3 1.087832

Total SCF energy

Value Units
Total Energy -336.28753423 Eh
Nuclear Repulsion 60.22765957 Eh
Electronic Energy -396.51519380 Eh
One Electron Energy -690.44636138 Eh
Two Electron Energy 293.93116758 Eh
Potential Energy -489.46678936 Eh
Kinetic Energy 153.17925513 Eh
Virial Ratio 3.19538562
DLPNO-CCSD(T) CCSD Energy -336.94684043 Eh
DLPNO-CCSD(T) CCSD(T) Energy -336.96285226
T1 diagnostic 0.007891889

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -7.94125 7.71329 -0.22796
y -11.23753 10.91513 -0.32240
z -19.45817 18.90050 -0.55767
μ [Debye] 1.73682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -336.28753423 Eh
Final Single Point Energy -336.96285226 Eh
Nuclear Repulsion 60.22765957 Eh
DLPNO-CCSD(T) CCSD Energy -336.94684043 Eh
DLPNO-CCSD(T) CCSD(T) Energy -336.96285226

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