GENERAL INFO

Title: /Benzylium/DLPNO-CCSDT pOiPr_Benzylium_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197803
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 1.428940
C1 C6 1.426993
C1 O14 1.289238
C2 C3 1.346605
C2 H7 1.081187
C3 C4 1.445398
C3 H8 1.083072
C4 C5 1.442984
C4 C11 1.347320
C5 C6 1.351455
C5 H9 1.083367
C6 H10 1.079434
C11 H12 1.083505
C11 H13 1.083443
O14 C15 1.459282
C15 C18 1.504411
C15 H16 1.090948
C15 H17 1.090892
C18 H21 1.089693
C18 H20 1.088797
C18 H19 1.088794

Total SCF energy

Value Units
Total Energy -421.99157295 Eh
Nuclear Repulsion 491.86049506 Eh
Electronic Energy -913.85206802 Eh
One Electron Energy -1534.38092463 Eh
Two Electron Energy 620.52885662 Eh
Potential Energy -843.62346115 Eh
Kinetic Energy 421.63188819 Eh
Virial Ratio 2.00085308
DLPNO-CCSD(T) CCSD Energy -423.68870707 Eh
DLPNO-CCSD(T) CCSD(T) Energy -423.76608115
T1 diagnostic 0.013775298

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.55807 -7.05280 -1.49472
y -2.02565 1.41454 -0.61110
z 0.22012 -0.17605 0.04407
μ [Debye] 4.10608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -421.99157295 Eh
Final Single Point Energy -423.76608115
Nuclear Repulsion 491.86049506 Eh
DLPNO-CCSD(T) CCSD Energy -423.68870707 Eh
DLPNO-CCSD(T) CCSD(T) Energy -423.76608115

Report data Creative Commons License
This HTML file Creative Commons License