GENERAL INFO

Title: BrAuPMe3_def2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97676
Program: Orca 4.0.1.2 - RELEASE
Author: Arranz, Isabel
Formula: C3H9BrAuP
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
Au1 P2 2.291341
Au1 Br15 2.513560
P2 C7 1.832523
P2 C11 1.832690
P2 C3 1.832066
C3 H6 1.093371
C3 H4 1.093410
C3 H5 1.094976
C7 H10 1.093314
C7 H9 1.094878
C7 H8 1.093243
C11 H13 1.093339
C11 H14 1.093185
C11 H12 1.094772

Total SCF energy

Value Units
Total Energy -3166.96426648 Eh
Nuclear Repulsion 601.49422751 Eh
Electronic Energy -3768.45849400 Eh
One Electron Energy -5653.74415150 Eh
Two Electron Energy 1885.28565751 Eh
Potential Energy -6244.63659014 Eh
Kinetic Energy 3077.67232366 Eh
Virial Ratio 2.02901282
DLPNO-CCSD(T) CCSD Energy -3168.36815011 Eh
DLPNO-CCSD(T) CCSD(T) Energy -3168.41245661
T1 diagnostic 0.011388530

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 34.80058 -32.00747 2.79311
y -2.41239 2.23559 -0.17680
z -38.02698 34.99046 -3.03652
μ [Debye] 10.49649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3166.96426648 Eh
Final Single Point Energy -3168.41245661 Eh
Nuclear Repulsion 601.49422751 Eh
DLPNO-CCSD(T) CCSD Energy -3168.36815011 Eh
DLPNO-CCSD(T) CCSD(T) Energy -3168.41245661

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