GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 1_heptyne
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292011
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C7H12
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 1.524691
C1 H2 1.092543
C1 H3 1.091065
C1 H4 1.090620
C5 C8 1.527128
C5 H6 1.094493
C5 H7 1.092849
C8 C11 1.524050
C8 H10 1.096020
C8 H9 1.093061
C11 C14 1.533086
C11 H13 1.093738
C11 H12 1.092259
C14 C17 1.461664
C14 H16 1.093547
C14 H15 1.092138
C17 C18 1.197758
C18 H19 1.063401

Total SCF energy

Value Units
Total Energy -272.10510196 Eh
Nuclear Repulsion 280.42901407 Eh
Electronic Energy -552.53411603 Eh
One Electron Energy -921.58950827 Eh
Two Electron Energy 369.05539224 Eh
Potential Energy -543.97265660 Eh
Kinetic Energy 271.86755464 Eh
Virial Ratio 2.00087376
DLPNO-CCSD(T) CCSD Energy -273.34433639 Eh
DLPNO-CCSD(T) CCSD(T) Energy -273.3951822
T1 diagnostic 0.009385443

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.75768 -8.49949 0.25819
y 0.91521 -0.77712 0.13809
z 0.07941 -0.06562 0.01379
μ [Debye] 0.74506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -272.10510196 Eh
Final Single Point Energy -273.3951822
Nuclear Repulsion 280.42901407 Eh
DLPNO-CCSD(T) CCSD Energy -273.34433639 Eh
DLPNO-CCSD(T) CCSD(T) Energy -273.3951822

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