GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449033
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H8O2
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
C1 C2 1.505171
C1 H11 1.088278
C1 H13 1.091003
C1 H12 1.089519
C2 C10 1.388213
C2 C3 1.392704
C3 H14 1.083127
C3 C4 1.386445
C4 C5 1.384579
C4 H15 1.081235
C5 C6 1.388798
C5 H16 1.080078
C6 C7 1.487286
C6 C10 1.391502
C7 O8 1.351550
C7 O9 1.203926
O8 H17 0.967339
C10 H18 1.080509

Total SCF energy

Value Units
Total Energy -457.55956631291656 Eh
Nuclear Repulsion 488.95273411833574 Eh
Electronic Energy -946.51222779600914 Eh
One Electron Energy -1592.45911380438815 Eh
Two Electron Energy 645.94688600837901 Eh
Potential Energy -914.77135489599038 Eh
Kinetic Energy 457.21178858307383 Eh
Virial Ratio 2.00076064908764
DLPNO-CCSD(T) CCSD Energy -459.42532814 Eh
DLPNO-CCSD(T) CCSD(T) Energy -459.51628345
T1 diagnostic 0.012239956

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.414622463 7.378990688 -1.035631775
y -5.111984406 4.767450314 -0.344534092
z -0.023068769 0.020707763 -0.002361005
μ [Debye] 2.774221422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -457.55956631 Eh
Final Single Point Energy -459.51628345 Eh
Nuclear Repulsion 488.95273412 Eh
DLPNO-CCSD(T) CCSD Energy -459.42532814 Eh
DLPNO-CCSD(T) CCSD(T) Energy -459.51628345

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