GENERAL INFO

Title: terbacil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402631
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN2O2
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 1.717150
O2 C10 1.216066
O3 C11 1.215157
N4 C10 1.407818
N4 C11 1.384771
N4 C6 1.525795
N5 C11 1.373492
N5 H24 1.010911
N5 C12 1.353454
C6 C9 1.533746
C6 C7 1.531670
C6 C8 1.532525
C7 H15 1.084432
C7 H16 1.090643
C7 H17 1.091013
C8 H18 1.090996
C8 H19 1.083959
C8 H20 1.090477
C9 H21 1.086736
C9 H23 1.090958
C9 H22 1.086224
C10 C13 1.444577
C12 C13 1.345510
C12 C14 1.485060
C14 H25 1.089081
C14 H27 1.089959
C14 H26 1.087719

Solvation input

CPCM Dielectric -0.03181582Eh

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 -1071.06315233 Eh
Nuclear Repulsion 1073.78479411 Eh
Electronic Energy -2144.84794644 Eh
One Electron Energy -3598.95600171 Eh
Two Electron Energy 1454.10805527 Eh
Potential Energy -2138.80353838 Eh
Kinetic Energy 1067.74038605 Eh
Virial Ratio 2.00311196
Dispersion correction -0.012277451 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.36416 19.37055 1.00640
y 3.25535 -1.33059 1.92477
z 1.33668 -1.14677 0.18991
μ [Debye] 5.54183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1071.06315233 Eh
Final Single Point Energy -1071.07542978
CPCM Dielectric -0.03181582 Eh
Nuclear Repulsion 1073.78479411 Eh
Dispersion correction -0.012277451 Eh

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