GENERAL INFO

Title: A1_Me_dplno
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97827
Program: Orca 4.0.1.2 - RELEASE
Author: Arranz, Isabel
Formula: C4H12AuP
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 C2 2.093013
Au1 P6 2.365070
C2 H5 1.099179
C2 H4 1.099091
C2 H3 1.099052
P6 C15 1.836447
P6 C11 1.836382
P6 C7 1.837211
C7 H8 1.093735
C7 H10 1.093668
C7 H9 1.094931
C11 H13 1.094919
C11 H14 1.093627
C11 H12 1.093727
C15 H16 1.093690
C15 H18 1.093763
C15 H17 1.094829

Total SCF energy

Value Units
Total Energy -634.09215211 Eh
Nuclear Repulsion 402.27323811 Eh
Electronic Energy -1036.36539022 Eh
One Electron Energy -1723.66025102 Eh
Two Electron Energy 687.29486080 Eh
Potential Energy -1178.81178705 Eh
Kinetic Energy 544.71963495 Eh
Virial Ratio 2.16407067
DLPNO-CCSD(T) CCSD Energy -635.43072595 Eh
DLPNO-CCSD(T) CCSD(T) Energy -635.47458286
T1 diagnostic 0.012095826

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -107.40540 104.87723 -2.52816
y 0.26915 -0.26896 0.00019
z -0.21307 0.21567 0.00260
μ [Debye] 6.42608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -634.09215211 Eh
Final Single Point Energy -635.47458286 Eh
Nuclear Repulsion 402.27323811 Eh
DLPNO-CCSD(T) CCSD Energy -635.43072595 Eh
DLPNO-CCSD(T) CCSD(T) Energy -635.47458286

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