GENERAL INFO

Title: nbd_opt_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485701
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: C7H8
Calculation type: Single point
Method: DFT ( r2scan0 )

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 C2 1.540512
C1 C4 1.332403
C1 H5 1.083219
C2 C7 1.557213
C2 C10 1.540395
C2 H14 1.091332
C3 C4 1.540634
C3 H15 1.091332
C3 C7 1.557218
C3 C12 1.540407
C4 H6 1.083212
C7 H8 1.094652
C7 H9 1.094662
C10 H11 1.083217
C10 C12 1.332361
C12 H13 1.083223

Solvation input

CPCM Dielectric -0.00332286049796Eh

Parameters:
Epsilon 2.3741
Refrac 1.4961
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -271.41162906322427 Eh
Nuclear Repulsion 287.87921341470707 Eh
Electronic Energy -559.28124653797329 Eh
One Electron Energy -935.13410208890639 Eh
Two Electron Energy 375.85285555093310 Eh
Potential Energy -541.27349985982255 Eh
Kinetic Energy 269.86187079659823 Eh
Virial Ratio 2.00574278338044

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.588459711 -0.565733647 0.022726065
y 0.134469041 -0.129374159 0.005094883
z 0.909502541 -0.874648614 0.034853927
μ [Debye] 0.106550403

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -271.41162906 Eh
Dispersion correction -0.00432377 Eh
Final Single Point Energy -271.41595283 Eh
CPCM Dielectric -0.00332286 Eh
Nuclear Repulsion 287.87921341 Eh

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