GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449030
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C7H6O2
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 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.203779
C2 C4 1.487359
C2 O3 1.350971
O3 H10 0.967367
C4 C9 1.391029
C4 C5 1.390849
C5 C6 1.384171
C5 H11 1.080372
C6 C7 1.388620
C6 H12 1.081085
C7 C8 1.387718
C7 H13 1.081630
C8 C9 1.385747
C8 H14 1.081123
C9 H15 1.079495

Total SCF energy

Value Units
Total Energy -418.50719673408821 Eh
Nuclear Repulsion 406.59764506333727 Eh
Electronic Energy -825.10482357213618 Eh
One Electron Energy -1375.98271161227649 Eh
Two Electron Energy 550.87788804014031 Eh
Potential Energy -836.67504755660343 Eh
Kinetic Energy 418.16785082251528 Eh
Virial Ratio 2.00081150645824
DLPNO-CCSD(T) CCSD Energy -420.17811616 Eh
DLPNO-CCSD(T) CCSD(T) Energy -420.26077516
T1 diagnostic 0.012836930

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 4.749530229 -4.135328417 0.614201812
y 1.532817872 -0.851479458 0.681338414
z -0.121222107 0.044269052 -0.076953055
μ [Debye] 2.339818145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -418.50719673 Eh
Final Single Point Energy -420.26077516 Eh
Nuclear Repulsion 406.59764506 Eh
DLPNO-CCSD(T) CCSD Energy -420.17811616 Eh
DLPNO-CCSD(T) CCSD(T) Energy -420.26077516

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