GENERAL INFO

Title: terbacil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402634
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 1.717707
O2 C10 1.212206
O3 C11 1.212839
N4 C10 1.402623
N4 C11 1.384567
N4 C6 1.514029
N5 C11 1.373125
N5 H24 1.010802
N5 C12 1.359061
C6 C9 1.524314
C6 C7 1.537231
C6 C8 1.536559
C7 H15 1.092085
C7 H16 1.089947
C7 H17 1.083758
C8 H19 1.091648
C8 H20 1.089837
C8 H18 1.083772
C9 H23 1.090676
C9 H21 1.089634
C9 H22 1.091417
C10 C13 1.450546
C12 C13 1.345862
C12 C14 1.486759
C14 H27 1.089478
C14 H25 1.088157
C14 H26 1.090261

Solvation input

CPCM Dielectric -0.02608060Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1071.07028937 Eh
Nuclear Repulsion 1075.41268148 Eh
Electronic Energy -2146.48297084 Eh
One Electron Energy -3602.16118504 Eh
Two Electron Energy 1455.67821419 Eh
Potential Energy -2138.81063421 Eh
Kinetic Energy 1067.74034484 Eh
Virial Ratio 2.00311868
Dispersion correction -0.012645079 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.93626 18.90066 0.96441
y 2.84823 -1.19891 1.64933
z 5.16681 -4.05063 1.11618
μ [Debye] 5.62434

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1071.07028937 Eh
Final Single Point Energy -1071.08293445
CPCM Dielectric -0.0260806 Eh
Nuclear Repulsion 1075.41268148 Eh
Dispersion correction -0.012645079 Eh

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