GENERAL INFO

Title: gracTCA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500895
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C4H10
Calculation type: Single point
Method: dft

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 H4 1.088815
C1 C5 1.524140
C1 H3 1.088447
C1 H2 1.090523
C5 H7 1.091253
C5 H6 1.092742
C5 C8 1.526517
C8 H9 1.092742
C8 H10 1.091253
C8 C11 1.524140
C11 H12 1.090523
C11 H14 1.088447
C11 H13 1.088815

Total SCF energy

Value Units
Total Energy -158.44735679975372 Eh
Nuclear Repulsion 133.11464158371342 Eh
Electronic Energy -291.56199838346714 Eh
One Electron Energy -474.80390367106702 Eh
Two Electron Energy 183.24190528759988 Eh
Potential Energy -316.36783112915248 Eh
Kinetic Energy 157.92047432939873 Eh
Virial Ratio 2.00333637846893

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.000000000 -0.000000057 -0.000000057
y -0.000000000 0.000000035 0.000000035
z -0.892765526 0.934435770 0.041670244
μ [Debye] 0.105917343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -158.4473568 Eh
Final Single Point Energy -158.4473568 Eh
Nuclear Repulsion 133.11464158 Eh

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