GENERAL INFO

Title: /Benzylium/DLPNO-CCSDT pOEt_Benzylium_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197808
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C9H11O
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 C2 1.428879
C1 C6 1.426981
C1 O14 1.289233
C2 C3 1.346622
C2 H7 1.081273
C3 C4 1.445450
C3 H8 1.083118
C4 C5 1.443003
C4 C11 1.347372
C5 C6 1.351541
C5 H9 1.083437
C6 H10 1.079520
C11 H12 1.083537
C11 H13 1.083499
O14 C15 1.458834
C15 C18 1.504590
C15 H16 1.091026
C15 H17 1.091025
C18 H19 1.089755
C18 H20 1.088843
C18 H21 1.088843

Total SCF energy

Value Units
Total Energy -421.99157276 Eh
Nuclear Repulsion 491.84664327 Eh
Electronic Energy -913.83821603 Eh
One Electron Energy -1534.35347855 Eh
Two Electron Energy 620.51526252 Eh
Potential Energy -843.62201100 Eh
Kinetic Energy 421.63043824 Eh
Virial Ratio 2.00085652
DLPNO-CCSD(T) CCSD Energy -423.68870196 Eh
DLPNO-CCSD(T) CCSD(T) Energy -423.7660766
T1 diagnostic 0.013774736

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.55975 -7.05605 -1.49630
y -2.03304 1.42099 -0.61205
z 0.00023 -0.00039 -0.00016
μ [Debye] 4.10916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -421.99157276 Eh
Nuclear Repulsion 491.84664327 Eh
DLPNO-CCSD(T) CCSD Energy -423.68870196 Eh
DLPNO-CCSD(T) CCSD(T) Energy -423.7660766

Report data Creative Commons License
This HTML file Creative Commons License