GENERAL INFO

Title: spx_2_20250715235516
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100053
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H6IN
Calculation type: Single point
Method: DFT ( wB97M-D3BJ )

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 C6 1.383714
C1 H7 1.080273
C1 C2 1.383588
C2 I13 2.119737
C2 C3 1.391086
C3 C11 1.478624
C3 C4 1.392100
C4 H8 1.082063
C4 C5 1.380665
C5 H9 1.081374
C5 C6 1.384194
C6 H10 1.081697
C11 H14 1.087534
C11 N12 1.264809
N12 H15 1.018634

Solvation input

CPCM Dielectric -0.01639685403324Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
N 1.8900
I 1.9800

Total SCF energy

Value Units
Total Energy -623.10644662411403 Eh
Nuclear Repulsion 517.56329270980495 Eh
Electronic Energy -1140.65364250988114 Eh
One Electron Energy -1983.60670946634536 Eh
Two Electron Energy 842.95306695646423 Eh
Potential Energy -1060.96303279237691 Eh
Kinetic Energy 437.85658616826282 Eh
Virial Ratio 2.42308341659765

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 98.229692042 -98.542106641 -0.312414598
y 70.860488444 -69.170297037 1.690191407
z -10.385839218 10.372433186 -0.013406032
μ [Debye] 4.369031803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -623.10644662 Eh
Dispersion correction -0.0257403 Eh
Final Single Point Energy -623.13218693 Eh
CPCM Dielectric -0.01639685 Eh
Nuclear Repulsion 517.56329271 Eh

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