GENERAL INFO

Title: ethirimol_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380636
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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
O1 C10 1.227101
N2 C10 1.392402
N2 H22 1.012127
N2 C11 1.352122
N3 C9 1.351678
N3 C11 1.309829
N4 C14 1.448109
N4 C11 1.340691
N4 H29 1.007182
C5 H17 1.092392
C5 C7 1.499665
C5 C6 1.529896
C5 H16 1.093266
C6 C8 1.522889
C6 H19 1.094298
C6 H18 1.095396
C7 C9 1.374345
C7 C10 1.430088
C8 H20 1.094490
C8 C12 1.521092
C8 H21 1.094639
C9 C13 1.498342
C12 H25 1.091163
C12 H23 1.091939
C12 H24 1.092100
C13 H28 1.090595
C13 H27 1.091941
C13 H26 1.087735
C14 H30 1.092404
C14 C15 1.521615
C14 H31 1.088639
C15 H33 1.090910
C15 H34 1.090457
C15 H32 1.090659

Solvation input

CPCM Dielectric -0.02981616Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -670.23038797 Eh
Nuclear Repulsion 1013.90887032 Eh
Electronic Energy -1684.13925828 Eh
One Electron Energy -2920.57959086 Eh
Two Electron Energy 1236.44033258 Eh
Potential Energy -1337.39533950 Eh
Kinetic Energy 667.16495153 Eh
Virial Ratio 2.00459472
Dispersion correction -0.013000662 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.84934 -12.25683 -2.40749
y -2.43377 1.65499 -0.77878
z -0.63248 0.00967 -0.62281
μ [Debye] 6.62351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -670.23038797 Eh
Final Single Point Energy -670.24338863
CPCM Dielectric -0.02981616 Eh
Nuclear Repulsion 1013.90887032 Eh
Dispersion correction -0.013000662 Eh

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