Title: prosulfuron_CONF440_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/224037
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C15H16F3N5O4S
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C16 1.776021
S1 N9 1.674630
S1 O6 1.450601
S1 O5 1.446428
F2 C20 1.343125
F3 C20 1.342106
F4 C20 1.343807
O7 C23 1.210862
O8 C28 1.427102
O8 C26 1.309869
N9 C23 1.363147
N9 H37 1.029553
N10 C23 1.382046
N10 C24 1.366148
N10 H38 1.012338
N11 C25 1.334767
N11 C24 1.323373
N12 C24 1.325576
N12 C26 1.317963
N13 C26 1.330434
N13 C25 1.318049
C14 C15 1.507366
C14 C16 1.399677
C14 C18 1.396221
C15 C17 1.531341
C15 H30 1.090486
C15 H29 1.086298
C16 C19 1.394897
C17 C20 1.502557
C17 H32 1.091946
C17 H31 1.089609
C18 C21 1.382689
C18 H33 1.082604
C19 C22 1.380790
C19 H34 1.082026
C21 C22 1.386833
C21 H35 1.082028
C22 H36 1.081253
C25 C27 1.485838
C27 H40 1.092643
C27 H41 1.088293
C27 H39 1.087161
C28 H43 1.089722
C28 H42 1.089671
C28 H44 1.086448

Solvation input

CPCM Dielectric -0.03769944Eh

Parameters:

Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):

S 2.4900
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1853.88770370 Eh
Nuclear Repulsion 2953.05022887 Eh
Electronic Energy -4806.93793256 Eh
One Electron Energy -8418.72378022 Eh
Two Electron Energy 3611.78584766 Eh
Potential Energy -3701.28379195 Eh
Kinetic Energy 1847.39608825 Eh
Virial Ratio 2.00351393
Dispersion correction -0.023319449 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -29.21771 27.05755 -2.16016
y 11.31817 -9.95794 1.36023
z -6.44678 4.35214 -2.09464
μ [Debye] 8.39333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.8877037 Eh
CPCM Dielectric -0.03769944 Eh
Nuclear Repulsion 2953.05022887 Eh
Dispersion correction -0.023319449 Eh

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