GENERAL INFO

Title: benodanil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423403
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H10INO
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
I1 C7 2.108224
O2 C6 1.208737
N3 H17 1.007320
N3 C5 1.399173
N3 C6 1.359171
C4 C8 1.393940
C4 C6 1.503963
C4 C7 1.391975
C5 C9 1.394282
C5 C10 1.395542
C7 C11 1.389495
C8 C12 1.382454
C8 H18 1.082108
C9 H19 1.077155
C9 C13 1.386922
C10 C14 1.382691
C10 H20 1.084370
C11 C15 1.384885
C11 H21 1.081034
C12 H22 1.081391
C12 C15 1.386590
C13 C16 1.385517
C13 H23 1.082123
C14 C16 1.386787
C14 H24 1.081939
C15 H25 1.081791
C16 H26 1.081424

Total SCF energy

Value Units
Total Energy -929.19984244 Eh
Nuclear Repulsion 1184.13306958 Eh
Electronic Energy -2113.33291202 Eh
One Electron Energy -3725.98816476 Eh
Two Electron Energy 1612.65525273 Eh
Potential Energy -1671.47913177 Eh
Kinetic Energy 742.27928933 Eh
Virial Ratio 2.25181971
Dispersion correction -0.010984888 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.99258 -63.58668 -0.59411
y 100.96589 -101.83441 -0.86852
z -103.25898 102.49470 -0.76428
μ [Debye] 3.30572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.19984244 Eh
Final Single Point Energy -929.21082733
Nuclear Repulsion 1184.13306958 Eh
Dispersion correction -0.010984888 Eh

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