GENERAL INFO

Title: /pa dlpno_ccsdt_anion_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449032
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C7H5O2
Calculation type: Single point
Method: DLPNO-CCSD(T) tightpno

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 C2 1.248235
C2 C4 1.550068
C2 O3 1.248235
C4 C5 1.390418
C4 C9 1.390412
C5 C6 1.388642
C5 H10 1.081618
C6 H11 1.084048
C6 C7 1.389451
C7 H12 1.083654
C7 C8 1.389455
C8 H13 1.084049
C8 C9 1.388644
C9 H14 1.081616

Total SCF energy

Value Units
Total Energy -417.94020326245555 Eh
Nuclear Repulsion 393.09335323393100 Eh
Electronic Energy -811.03359199965462 Eh
One Electron Energy -1360.61165559260894 Eh
Two Electron Energy 549.57806359295432 Eh
Potential Energy -835.57346550828402 Eh
Kinetic Energy 417.63326224582846 Eh
Virial Ratio 2.00073495347324
DLPNO-CCSD(T) CCSD Energy -419.6184649 Eh
DLPNO-CCSD(T) CCSD(T) Energy -419.70396352
T1 diagnostic 0.013641294

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 7.729108771 -4.127515628 3.601593143
y 1.064252507 -0.568788783 0.495463725
z -0.016656823 0.008482392 -0.008174431
μ [Debye] 9.240763975

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.94020326 Eh
Final Single Point Energy -419.70396352 Eh
Nuclear Repulsion 393.09335323 Eh
DLPNO-CCSD(T) CCSD Energy -419.6184649 Eh
DLPNO-CCSD(T) CCSD(T) Energy -419.70396352

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