GENERAL INFO

Title: picloram_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244355
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl3N2O2
Calculation type: Single point
Method:

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 1.722193
Cl2 C11 1.716411
Cl3 C12 1.720343
O4 C13 1.316111
O4 H16 0.971176
O5 C13 1.203873
N6 C10 1.328072
N6 C12 1.310250
N7 C8 1.331950
N7 H14 1.005333
N7 H15 1.005292
C8 C9 1.411207
C8 C11 1.406505
C9 C10 1.376203
C10 C13 1.498731
C11 C12 1.382936

Solvation input

CPCM Dielectric -0.03117027Eh

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 -1871.11496739 Eh
Nuclear Repulsion 1102.83551263 Eh
Electronic Energy -2973.95048002 Eh
One Electron Energy -4768.48588024 Eh
Two Electron Energy 1794.53540022 Eh
Potential Energy -3738.35931237 Eh
Kinetic Energy 1867.24434498 Eh
Virial Ratio 2.00207291
Dispersion correction -0.006763716 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.01660 6.70691 -0.30969
y -3.29076 0.49659 -2.79417
z -1.50510 0.43527 -1.06983
μ [Debye] 7.64562

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1871.11496739 Eh
CPCM Dielectric -0.03117027 Eh
Nuclear Repulsion 1102.83551263 Eh
Dispersion correction -0.006763716 Eh

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