GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449039
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C11H8O2
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 1.205139
C2 C4 1.489839
C2 O3 1.354153
O3 H14 0.967352
C4 C13 1.432618
C4 C5 1.371949
C5 H15 1.078807
C5 C6 1.406418
C6 H16 1.080769
C6 C7 1.361658
C7 H17 1.082567
C7 C8 1.415455
C8 C13 1.418016
C8 C9 1.416417
C9 H18 1.082361
C9 C10 1.362093
C10 H19 1.081311
C10 C11 1.409700
C11 C12 1.365440
C11 H20 1.081585
C12 C13 1.419518
C12 H21 1.076066

Total SCF energy

Value Units
Total Energy -571.20774139670539 Eh
Nuclear Repulsion 724.72885629756945 Eh
Electronic Energy -1295.93648321052956 Eh
One Electron Energy -2215.30361237289026 Eh
Two Electron Energy 919.36712916236070 Eh
Potential Energy -1141.99462352675823 Eh
Kinetic Energy 570.78688213005285 Eh
Virial Ratio 2.00073733170791
DLPNO-CCSD(T) CCSD Energy -573.53223073 Eh
DLPNO-CCSD(T) CCSD(T) Energy -573.65298783
T1 diagnostic 0.012271893

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 3.717641360 -3.749769201 -0.032127842
y 3.361082553 -2.529672023 0.831410529
z -0.865346938 0.660584486 -0.204762452
μ [Debye] 2.177956533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -571.2077414 Eh
Final Single Point Energy -573.65298783 Eh
Nuclear Repulsion 724.7288563 Eh
DLPNO-CCSD(T) CCSD Energy -573.53223073 Eh
DLPNO-CCSD(T) CCSD(T) Energy -573.65298783

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