GENERAL INFO

Title: chloranocryl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402928
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 1.723170
Cl2 C11 1.720523
O3 C8 1.220517
N4 C5 1.393154
N4 C8 1.357474
N4 H15 1.008992
C5 C6 1.392352
C5 C7 1.396880
C6 H16 1.076918
C6 C9 1.387778
C7 C10 1.378427
C7 H17 1.082469
C8 C12 1.493608
C9 C11 1.387261
C10 C11 1.387426
C10 H18 1.080750
C12 C14 1.331590
C12 C13 1.495586
C13 H20 1.088498
C13 H21 1.092080
C13 H19 1.090228
C14 H23 1.082274
C14 H22 1.082013

Solvation input

CPCM Dielectric -0.02473438Eh

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 -1436.93189664 Eh
Nuclear Repulsion 1019.32891118 Eh
Electronic Energy -2456.26080781 Eh
One Electron Energy -3996.67938005 Eh
Two Electron Energy 1540.41857224 Eh
Potential Energy -2870.31167916 Eh
Kinetic Energy 1433.37978252 Eh
Virial Ratio 2.00247814
Dispersion correction -0.008673284 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.05769 32.12123 -1.93646
y 5.97960 -3.35574 2.62386
z -0.97978 0.89978 -0.08000
μ [Debye] 8.29146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.93189664 Eh
Final Single Point Energy -1436.94056992
CPCM Dielectric -0.02473438 Eh
Nuclear Repulsion 1019.32891118 Eh
Dispersion correction -0.008673284 Eh

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