Title: azimsulfuron_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/226922
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H16N10O5S
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 C17 1.762048
S1 N8 1.662671
S1 O2 1.441825
S1 O3 1.439893
O4 C22 1.206720
O5 C28 1.418082
O5 C25 1.322210
O6 C29 1.423427
O6 C26 1.317291
N7 C21 1.450977
N7 C17 1.350503
N7 N9 1.320374
N8 C22 1.369262
N8 H31 1.025741
N9 C19 1.315562
N10 C20 1.320608
N10 N12 1.307385
N11 C20 1.345619
N11 N14 1.288131
N12 C24 1.440692
N12 N14 1.303935
N13 C22 1.384242
N13 C23 1.377120
N13 H45 1.008830
N15 C25 1.324527
N15 C23 1.322062
N16 C26 1.328942
N16 C23 1.320864
C17 C18 1.385263
C18 C20 1.444112
C18 C19 1.400614
C19 H30 1.078075
C21 H33 1.086215
C21 H32 1.085276
C21 H34 1.084499
C24 H37 1.087377
C24 H35 1.087210
C24 H36 1.084975
C25 C27 1.389339
C26 C27 1.386672
C27 H38 1.078987
C28 H40 1.090451
C28 H39 1.090376
C28 H41 1.086820
C29 H43 1.090786
C29 H42 1.089118
C29 H44 1.086360

Total SCF energy

Value Units
Total Energy -1826.96511382 Eh
Nuclear Repulsion 3207.73515805 Eh
Electronic Energy -5034.70027186 Eh
One Electron Energy -8880.20344849 Eh
Two Electron Energy 3845.50317662 Eh
Potential Energy -3647.58928847 Eh
Kinetic Energy 1820.62417466 Eh
Virial Ratio 2.00348284
Dispersion correction -0.025485736 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 9.52292 -7.87830 1.64461
y -6.57563 4.75392 -1.82171
z -2.24739 2.04757 -0.19982
μ [Debye] 6.25886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1826.96511382 Eh
Nuclear Repulsion 3207.73515805 Eh
Dispersion correction -0.025485736 Eh

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