GENERAL INFO

Title: /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_3mer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254884
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C9H25O3
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 1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.514497
C1 H4 1.092442
C1 H2 1.089982
C1 H3 1.089633
C5 C7 1.513269
C5 O11 1.456633
C5 H6 1.091453
C7 H9 1.092647
C7 H8 1.089529
C7 H10 1.089080
O11 H12 0.959556
C13 C17 1.509691
C13 H15 1.091140
C13 H14 1.089071
C13 H16 1.088843
C17 C19 1.512084
C17 O23 1.479627
C17 H18 1.089818
C19 H22 1.090849
C19 H20 1.090104
C19 H21 1.089490
O23 H25 1.027791
O23 H24 1.025360
C26 C30 1.514670
C26 H28 1.092312
C26 H29 1.090146
C26 H27 1.089655
C30 C32 1.513396
C30 O36 1.456294
C30 H31 1.091054
C32 H34 1.092835
C32 H33 1.089490
C32 H35 1.088918
O36 H37 0.959179

Total SCF energy

Value Units
Total Energy -579.99675930 Eh
Nuclear Repulsion 799.82278116 Eh
Electronic Energy -1379.81954047 Eh
One Electron Energy -2363.95879240 Eh
Two Electron Energy 984.13925193 Eh
Potential Energy -1159.50773714 Eh
Kinetic Energy 579.51097784 Eh
Virial Ratio 2.00083826
DLPNO-CCSD(T) CCSD Energy -582.45144275 Eh
DLPNO-CCSD(T) CCSD(T) Energy -582.53742436
T1 diagnostic 0.008594087

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.16852 0.39240 0.22387
y 0.01389 0.26032 0.27421
z -0.61053 1.05437 0.44384
μ [Debye] 1.44303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.9967593 Eh
Nuclear Repulsion 799.82278116 Eh
DLPNO-CCSD(T) CCSD Energy -582.45144275 Eh
DLPNO-CCSD(T) CCSD(T) Energy -582.53742436

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