GENERAL INFO

Title: dinoseb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370211
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O5
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 C12 1.315576
O1 H29 0.979204
O2 N6 1.202374
O3 N6 1.222491
O4 N7 1.209114
O5 N7 1.208906
N6 C15 1.441056
N7 C16 1.447354
C8 C9 1.511922
C8 C10 1.541397
C8 H18 1.092940
C8 C11 1.524576
C9 C12 1.413643
C9 C13 1.375003
C10 C14 1.521320
C10 H19 1.092337
C10 H20 1.093527
C11 H21 1.090723
C11 H23 1.090968
C11 H22 1.090308
C12 C15 1.411874
C13 C16 1.395712
C13 H24 1.080511
C14 H27 1.090914
C14 H25 1.091306
C14 H26 1.090879
C15 C17 1.387100
C16 C17 1.371641
C17 H28 1.080203

Solvation input

CPCM Dielectric -0.02085056Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -873.84466721 Eh
Nuclear Repulsion 1257.91823933 Eh
Electronic Energy -2131.76290654 Eh
One Electron Energy -3687.39958487 Eh
Two Electron Energy 1555.63667833 Eh
Potential Energy -1744.29665872 Eh
Kinetic Energy 870.45199151 Eh
Virial Ratio 2.00389760
Dispersion correction -0.012945328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.70206 24.72965 -1.97240
y -1.14206 -0.01928 -1.16133
z 1.85986 -2.15214 -0.29228
μ [Debye] 5.86516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -873.84466721 Eh
Final Single Point Energy -873.85761254
CPCM Dielectric -0.02085056 Eh
Nuclear Repulsion 1257.91823933 Eh
Dispersion correction -0.012945328 Eh

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