Title: propyrisulfuron_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/224189
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C16H18ClN7O5S
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
Cl1 C22 1.695926
S2 C15 1.733401
S2 N11 1.655165
S2 O3 1.447874
S2 O4 1.440908
O5 C24 1.210309
O6 C29 1.426295
O6 C26 1.319270
O7 C30 1.425052
O7 C27 1.319139
N8 C15 1.370595
N8 C18 1.367646
N8 N9 1.325957
N9 C16 1.304889
N10 C22 1.329157
N10 C18 1.326138
N11 C24 1.372792
N11 H48 1.032776
N12 C25 1.378487
N12 C24 1.378236
N12 H40 1.012054
N13 C26 1.328970
N13 C25 1.322387
N14 C27 1.326047
N14 C25 1.320128
C15 C22 1.382514
C16 C17 1.496610
C16 C20 1.423598
C17 C19 1.533339
C17 H32 1.092591
C17 H31 1.090859
C18 C21 1.403398
C19 C23 1.520199
C19 H33 1.092037
C19 H34 1.091905
C20 C21 1.359102
C20 H35 1.080771
C21 H36 1.080520
C23 H39 1.091884
C23 H37 1.091285
C23 H38 1.090840
C26 C28 1.383860
C27 C28 1.390884
C28 H41 1.080129
C29 H43 1.091245
C29 H44 1.090788
C29 H42 1.086829
C30 H46 1.090449
C30 H45 1.090158
C30 H47 1.086815

Solvation input

CPCM Dielectric -0.04412978Eh

Parameters:

Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2238.50000973 Eh
Nuclear Repulsion 3611.85000375 Eh
Electronic Energy -5850.35001348 Eh
One Electron Energy -10254.90135440 Eh
Two Electron Energy 4404.55134092 Eh
Potential Energy -4469.93594040 Eh
Kinetic Energy 2231.43593067 Eh
Virial Ratio 2.00316571
Dispersion correction -0.031441257 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 43.61585 -38.93964 4.67621
y 18.74224 -15.55581 3.18643
z -10.97259 9.41873 -1.55386
μ [Debye] 14.91556

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2238.50000973 Eh
CPCM Dielectric -0.04412978 Eh
Nuclear Repulsion 3611.85000375 Eh
Dispersion correction -0.031441257 Eh

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