GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT Isoprene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292004
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C5H8
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 0

Bond distances

Atom1 Atom2 Distance
C1 C5 1.503067
C1 H4 1.092804
C1 H3 1.092199
C1 H2 1.088842
C5 C6 1.476868
C5 C8 1.329823
C6 C10 1.326505
C6 H7 1.087530
C8 H13 1.083015
C8 H9 1.082504
C10 H11 1.083609
C10 H12 1.082242

Total SCF energy

Value Units
Total Energy -194.02995664 Eh
Nuclear Repulsion 160.25683325 Eh
Electronic Energy -354.28678989 Eh
One Electron Energy -577.73710588 Eh
Two Electron Energy 223.45031599 Eh
Potential Energy -387.88507523 Eh
Kinetic Energy 193.85511859 Eh
Virial Ratio 2.00090190
DLPNO-CCSD(T) CCSD Energy -194.89933651 Eh
DLPNO-CCSD(T) CCSD(T) Energy -194.93654567
T1 diagnostic 0.010023534

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.28588 -1.21181 0.07407
y -0.45460 0.31811 -0.13650
z -0.45871 0.43744 -0.02127
μ [Debye] 0.39842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -194.02995664 Eh
Final Single Point Energy -194.93654567
Nuclear Repulsion 160.25683325 Eh
DLPNO-CCSD(T) CCSD Energy -194.89933651 Eh
DLPNO-CCSD(T) CCSD(T) Energy -194.93654567

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