GENERAL INFO

Title: sandwich_TS_singlepoint_DLPNO_CCSDT_cc-pVQZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325757
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
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 C3 1.668835
C1 C14 1.455631
C1 H2 1.089626
C1 H19 1.086702
C3 H4 1.088392
C3 H16 1.089421
C3 C5 1.497532
C5 H21 1.089120
C5 C6 1.361763
C6 C7 1.496105
C6 H15 1.092013
C7 H9 1.088174
C7 H8 1.091624
C7 C10 1.595060
C10 H12 1.087760
C10 H11 1.091715
C10 C13 1.530091
C13 H17 1.185289
C13 H20 1.091211
C13 C14 1.410579
C14 H18 1.092110

Total SCF energy

Value Units
Total Energy -310.44968865 Eh
Nuclear Repulsion 384.43465592 Eh
Electronic Energy -694.88434457 Eh
One Electron Energy -1168.81488561 Eh
Two Electron Energy 473.93054104 Eh
Potential Energy -620.86763848 Eh
Kinetic Energy 310.41794983 Eh
Virial Ratio 2.00010225
DLPNO-CCSD(T) CCSD Energy -311.91861476 Eh
DLPNO-CCSD(T) CCSD(T) Energy -311.98726666
T1 diagnostic 0.013184254

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.01839 -0.55728 -0.53889
y -0.50339 -0.32714 -0.83053
z -0.23535 0.35624 0.12089
μ [Debye] 2.53517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -310.44968865 Eh
Final Single Point Energy -311.98726666
Nuclear Repulsion 384.43465592 Eh
DLPNO-CCSD(T) CCSD Energy -311.91861476 Eh
DLPNO-CCSD(T) CCSD(T) Energy -311.98726666

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