GENERAL INFO

Title: sandwich_reactant_singlepoint_DLPNO_CCSDT_cc-pVQZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324302
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 1.610370
C1 C14 1.510792
C1 H2 1.091053
C1 H19 1.087624
C3 C5 1.510766
C3 H16 1.091055
C3 H4 1.087625
C5 H21 1.090131
C5 C6 1.372604
C6 C7 1.510873
C6 H15 1.090128
C7 H9 1.087623
C7 H8 1.091056
C7 C10 1.610363
C10 C13 1.510846
C10 H11 1.091055
C10 H12 1.087622
C13 H20 1.090130
C13 C14 1.372669
C14 H18 1.090127

Total SCF energy

Value Units
Total Energy -310.45576250 Eh
Nuclear Repulsion 385.41047456 Eh
Electronic Energy -695.86623706 Eh
One Electron Energy -1170.50950033 Eh
Two Electron Energy 474.64326327 Eh
Potential Energy -620.82725935 Eh
Kinetic Energy 310.37149685 Eh
Virial Ratio 2.00027150
DLPNO-CCSD(T) CCSD Energy -311.92918411 Eh
DLPNO-CCSD(T) CCSD(T) Energy -311.99760392
T1 diagnostic 0.009298797

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00029 -0.00063 -0.00034
y -0.00050 -0.00106 -0.00156
z 0.00022 -0.00027 -0.00004
μ [Debye] 0.00406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -310.4557625 Eh
Final Single Point Energy -311.99760392
Nuclear Repulsion 385.41047456 Eh
DLPNO-CCSD(T) CCSD Energy -311.92918411 Eh
DLPNO-CCSD(T) CCSD(T) Energy -311.99760392

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