GENERAL INFO

Title: 3_dplno
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97674
Program: Orca 4.0.1.2 - RELEASE
Author: Arranz, Isabel
Formula: C9H14Sn
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 C14 2.171935
Sn1 C6 2.170802
Sn1 C10 2.172587
Sn1 C2 2.173110
C2 H5 1.094120
C2 H4 1.094385
C2 H3 1.094443
C6 H7 1.094229
C6 H8 1.094478
C6 H9 1.094274
C10 H12 1.094375
C10 H13 1.094012
C10 H11 1.094387
C14 C15 1.406271
C14 C16 1.405554
C15 C17 1.397268
C15 H18 1.088697
C16 H20 1.088355
C16 C19 1.398148
C17 C21 1.396895
C17 H22 1.087206
C19 H23 1.087227
C19 C21 1.396292
C21 H24 1.086791

Total SCF energy

Value Units
Total Energy -562.43089180 Eh
Nuclear Repulsion 646.93781061 Eh
Electronic Energy -1209.36870241 Eh
One Electron Energy -2133.45594934 Eh
Two Electron Energy 924.08724693 Eh
Potential Energy -993.64162716 Eh
Kinetic Energy 431.21073537 Eh
Virial Ratio 2.30430633
DLPNO-CCSD(T) CCSD Energy -564.27072488 Eh
DLPNO-CCSD(T) CCSD(T) Energy -564.34998258
T1 diagnostic 0.010165317

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 25.65065 -25.69922 -0.04857
y 52.90768 -52.98436 -0.07668
z -40.22631 40.28205 0.05574
μ [Debye] 0.27075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -562.4308918 Eh
Final Single Point Energy -564.34998258 Eh
Nuclear Repulsion 646.93781061 Eh
DLPNO-CCSD(T) CCSD Energy -564.27072488 Eh
DLPNO-CCSD(T) CCSD(T) Energy -564.34998258

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