GENERAL INFO

Title: picloram_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377728
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl3N2O2
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 1.719302
Cl2 C11 1.715274
Cl3 C12 1.722460
O4 H16 0.969921
O4 C13 1.321297
O5 C13 1.204667
N6 C12 1.304108
N6 C10 1.331417
N7 C8 1.332653
N7 H15 1.005111
N7 H14 1.004974
C8 C11 1.403639
C8 C9 1.416555
C9 C10 1.382922
C10 C13 1.497408
C11 C12 1.383594

Solvation input

CPCM Dielectric -0.02783090Eh

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 -1871.11395985 Eh
Nuclear Repulsion 1103.08206194 Eh
Electronic Energy -2974.19602179 Eh
One Electron Energy -4769.23779233 Eh
Two Electron Energy 1795.04177054 Eh
Potential Energy -3738.35542354 Eh
Kinetic Energy 1867.24146369 Eh
Virial Ratio 2.00207391
Dispersion correction -0.006479712 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.28068 6.68261 0.40193
y -1.83442 0.16701 -1.66741
z -0.22851 0.01804 -0.21047
μ [Debye] 4.39231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1871.11395985 Eh
Final Single Point Energy -1871.12043956
CPCM Dielectric -0.0278309 Eh
Nuclear Repulsion 1103.08206194 Eh
Dispersion correction -0.006479712 Eh

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