GENERAL INFO

Title: terbacil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402632
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 1.717589
O2 C10 1.214860
O3 C11 1.214987
N4 C10 1.401518
N4 C11 1.384124
N4 C6 1.514545
N5 C11 1.371832
N5 H24 1.011101
N5 C12 1.358609
C6 C9 1.523847
C6 C7 1.536738
C6 C8 1.536405
C7 H15 1.091589
C7 H16 1.089531
C7 H17 1.083411
C8 H19 1.091273
C8 H20 1.089381
C8 H18 1.083574
C9 H23 1.090329
C9 H21 1.089450
C9 H22 1.090991
C10 C13 1.447813
C12 C13 1.346450
C12 C14 1.485480
C14 H27 1.089155
C14 H25 1.087579
C14 H26 1.089926

Solvation input

CPCM Dielectric -0.03246604Eh

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 -1071.06494168 Eh
Nuclear Repulsion 1075.59034350 Eh
Electronic Energy -2146.65528518 Eh
One Electron Energy -3602.53896643 Eh
Two Electron Energy 1455.88368125 Eh
Potential Energy -2138.80743585 Eh
Kinetic Energy 1067.74249416 Eh
Virial Ratio 2.00311166
Dispersion correction -0.012650321 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.96520 18.98712 1.02192
y 2.84447 -1.09349 1.75098
z 5.19135 -3.98109 1.21026
μ [Debye] 6.00154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1071.06494168 Eh
Final Single Point Energy -1071.077592
CPCM Dielectric -0.03246604 Eh
Nuclear Repulsion 1075.5903435 Eh
Dispersion correction -0.012650321 Eh

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