GENERAL INFO

Title: chloranocryl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402934
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl2NO
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
Cl1 C9 1.721339
Cl2 C11 1.721567
O3 C8 1.218302
N4 C5 1.392648
N4 C8 1.359510
N4 H15 1.009058
C5 C6 1.395424
C5 C7 1.395520
C6 H16 1.082846
C6 C9 1.381815
C7 C10 1.384333
C7 H17 1.076571
C8 C12 1.495329
C9 C11 1.389854
C10 C11 1.384523
C10 H18 1.081483
C12 C13 1.495531
C12 C14 1.331700
C13 H19 1.090795
C13 H21 1.091979
C13 H20 1.088925
C14 H23 1.082931
C14 H22 1.082542

Solvation input

CPCM Dielectric -0.02011214Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1436.93970749 Eh
Nuclear Repulsion 1013.78711857 Eh
Electronic Energy -2450.72682607 Eh
One Electron Energy -3985.28764166 Eh
Two Electron Energy 1534.56081559 Eh
Potential Energy -2870.30909226 Eh
Kinetic Energy 1433.36938476 Eh
Virial Ratio 2.00249086
Dispersion correction -0.008645506 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.50567 33.10411 -1.40156
y -0.16158 -1.40761 -1.56920
z 0.24963 -0.30162 -0.05199
μ [Debye] 5.34953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93970749 Eh
Final Single Point Energy -1436.948353
CPCM Dielectric -0.02011214 Eh
Nuclear Repulsion 1013.78711857 Eh
Dispersion correction -0.008645506 Eh

Report data Creative Commons License
This HTML file Creative Commons License