GENERAL INFO

Title: chloranocryl_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402926
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 1.722521
Cl2 C11 1.720937
O3 C8 1.221348
N4 C5 1.397816
N4 H15 1.008483
N4 C8 1.358479
C5 C6 1.391378
C5 C7 1.393392
C6 H16 1.078218
C6 C9 1.385923
C7 C10 1.380874
C7 H17 1.082266
C8 C12 1.494730
C9 C11 1.388798
C10 C11 1.386315
C10 H18 1.080970
C12 C13 1.499348
C12 C14 1.331481
C13 H19 1.092319
C13 H20 1.090777
C13 H21 1.088096
C14 H23 1.081311
C14 H22 1.081922

Solvation input

CPCM Dielectric -0.02852104Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1436.93231062 Eh
Nuclear Repulsion 1021.77553879 Eh
Electronic Energy -2458.70784941 Eh
One Electron Energy -4001.68651053 Eh
Two Electron Energy 1542.97866112 Eh
Potential Energy -2870.31205950 Eh
Kinetic Energy 1433.37974888 Eh
Virial Ratio 2.00247845
Dispersion correction -0.008721495 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.67197 31.61737 -2.05460
y 7.44311 -4.94171 2.50140
z -2.05837 1.03176 -1.02660
μ [Debye] 8.63174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93231062 Eh
Final Single Point Energy -1436.94103211
CPCM Dielectric -0.02852104 Eh
Nuclear Repulsion 1021.77553879 Eh
Dispersion correction -0.008721495 Eh

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