GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324069
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( b3lyp )

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 C14 1.502277
C1 H2 1.094610
C1 H19 1.096053
C1 C3 1.563526
C3 C5 1.518730
C3 H16 1.094751
C3 H4 1.093013
C5 H21 1.091565
C5 C6 1.358280
C6 C7 1.492769
C6 H15 1.090556
C7 C10 1.564108
C7 H8 1.095106
C7 H9 1.094609
C10 H12 1.093696
C10 H11 1.096522
C10 C13 1.566344
C13 H17 1.093492
C13 H20 1.107218
C13 C14 1.466155
C14 H18 1.094218

Total SCF energy

Value Units
Total Energy -312.23599600 Eh
Nuclear Repulsion 381.74697933 Eh
Electronic Energy -693.98297533 Eh
One Electron Energy -1164.47877612 Eh
Two Electron Energy 470.49580079 Eh
Potential Energy -622.21368302 Eh
Kinetic Energy 309.97768702 Eh
Virial Ratio 2.00728539
Dispersion correction -0.036725888 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.53154 -0.84703 -0.31549
y 1.90018 -1.21439 0.68579
z 0.15189 -0.27556 -0.12367
μ [Debye] 1.94433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.235996 Eh
Final Single Point Energy -312.27272189
Nuclear Repulsion 381.74697933 Eh
Dispersion correction -0.036725888 Eh

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