GENERAL INFO

Title: Me3SnBr_dplno
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97680
Program: Orca 4.0.1.2 - RELEASE
Author: Arranz, Isabel
Formula: C3H9BrSn
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
Sn1 C6 2.154953
Sn1 Br14 2.636942
Sn1 C2 2.155154
Sn1 C10 2.155384
C2 H3 1.092801
C2 H4 1.092792
C2 H5 1.094480
C6 H7 1.092858
C6 H9 1.094374
C6 H8 1.092760
C10 H11 1.092773
C10 H12 1.092785
C10 H13 1.094362

Total SCF energy

Value Units
Total Energy -2904.71474497 Eh
Nuclear Repulsion 481.07704616 Eh
Electronic Energy -3385.79179112 Eh
One Electron Energy -5078.89457959 Eh
Two Electron Energy 1693.10278846 Eh
Potential Energy -5678.49553027 Eh
Kinetic Energy 2773.78078531 Eh
Virial Ratio 2.04720415
DLPNO-CCSD(T) CCSD Energy -2905.87336241 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2905.9115298
T1 diagnostic 0.008942576

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 21.31605 -22.68781 -1.37175
y -13.01846 13.85618 0.83772
z 5.64220 -6.00556 -0.36336
μ [Debye] 4.18858

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2904.71474497 Eh
Final Single Point Energy -2905.9115298 Eh
Nuclear Repulsion 481.07704616 Eh
DLPNO-CCSD(T) CCSD Energy -2905.87336241 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2905.9115298

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