GENERAL INFO

Title: E3_dplno
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97678
Program: Orca 4.0.1.2 - RELEASE
Author: Arranz, Isabel
Formula: C9H14AuP
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 2.359380
Au1 C15 2.064761
P2 C11 1.837141
P2 C7 1.837186
P2 C3 1.837953
C3 H5 1.095020
C3 H4 1.093691
C3 H6 1.093570
C7 H9 1.095007
C7 H10 1.093559
C7 H8 1.093642
C11 H12 1.093607
C11 H14 1.093694
C11 H13 1.094929
C15 C17 1.412123
C15 C16 1.412144
C16 H19 1.087949
C16 C18 1.398208
C17 C20 1.398186
C17 H21 1.087900
C18 C22 1.396552
C18 H23 1.087965
C20 C22 1.396532
C20 H24 1.087974
C22 H25 1.087152

Total SCF energy

Value Units
Total Energy -824.66624352 Eh
Nuclear Repulsion 769.14474040 Eh
Electronic Energy -1593.81098392 Eh
One Electron Energy -2711.68566399 Eh
Two Electron Energy 1117.87468007 Eh
Potential Energy -1559.66487298 Eh
Kinetic Energy 734.99862946 Eh
Virial Ratio 2.12199698
DLPNO-CCSD(T) CCSD Energy -826.76121433 Eh
DLPNO-CCSD(T) CCSD(T) Energy -826.84762677
T1 diagnostic 0.011862660

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 15.66542 -18.70386 -3.03845
y 1.20648 -1.23834 -0.03186
z -1.97548 1.97262 -0.00286
μ [Debye] 7.72355

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -824.66624352 Eh
Final Single Point Energy -826.84762677 Eh
Nuclear Repulsion 769.1447404 Eh
DLPNO-CCSD(T) CCSD Energy -826.76121433 Eh
DLPNO-CCSD(T) CCSD(T) Energy -826.84762677

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