GENERAL INFO

Title: aminocyclopyrachlor_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377955
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H8ClN3O2
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 C13 1.720142
O2 H22 0.970094
O2 C14 1.320563
O3 C14 1.204412
N4 C10 1.323845
N4 C11 1.331546
N5 C10 1.326204
N5 C12 1.331090
N6 H21 1.005717
N6 C12 1.331575
N6 H20 1.004291
C7 C9 1.507461
C7 H15 1.081746
C7 C10 1.472859
C7 C8 1.507399
C8 C9 1.483716
C8 H17 1.081659
C8 H16 1.081823
C9 H18 1.081681
C9 H19 1.081830
C11 C13 1.376190
C11 C14 1.499746
C12 C13 1.418036

Solvation input

CPCM Dielectric -0.03052674Eh

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 -1084.66887872 Eh
Nuclear Repulsion 988.29649471 Eh
Electronic Energy -2072.96537343 Eh
One Electron Energy -3448.72267565 Eh
Two Electron Energy 1375.75730222 Eh
Potential Energy -2166.13656753 Eh
Kinetic Energy 1081.46768881 Eh
Virial Ratio 2.00296004
Dispersion correction -0.007728145 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.85358 -18.54683 0.30675
y -1.43645 0.36190 -1.07456
z 0.06760 0.26842 0.33602
μ [Debye] 2.96605

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1084.66887872 Eh
Final Single Point Energy -1084.67660687
CPCM Dielectric -0.03052674 Eh
Nuclear Repulsion 988.29649471 Eh
Dispersion correction -0.007728145 Eh

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