Title: metsulfuron-methyl_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/234202
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H15N5O6S
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 C13 1.779834
S1 N8 1.673652
S1 O3 1.446210
S1 O2 1.439245
O4 C24 1.423501
O4 C19 1.322311
O5 C19 1.200009
O6 C20 1.203223
O7 C26 1.419574
O7 C23 1.312359
N8 C20 1.366879
N8 H28 1.028102
N9 C20 1.396573
N9 C21 1.364591
N9 H41 1.009397
N10 C22 1.334065
N10 C21 1.320773
N11 C21 1.329003
N11 C23 1.319201
N12 C23 1.330720
N12 C22 1.316683
C13 C14 1.394297
C13 C15 1.384985
C14 C19 1.496628
C14 C16 1.388312
C15 C17 1.385996
C15 H27 1.080052
C16 C18 1.386759
C16 H29 1.081667
C17 C18 1.383971
C17 H30 1.081294
C18 H31 1.081698
C22 C25 1.488897
C24 H40 1.090107
C24 H35 1.089499
C24 H36 1.085894
C25 H34 1.090898
C25 H33 1.089882
C25 H32 1.085764
C26 H38 1.090198
C26 H37 1.090165
C26 H39 1.086310

Total SCF energy

Value Units
Total Energy -1666.00846305 Eh
Nuclear Repulsion 2660.48908437 Eh
Electronic Energy -4326.49754742 Eh
One Electron Energy -7571.47900436 Eh
Two Electron Energy 3244.98145694 Eh
Potential Energy -3326.17639122 Eh
Kinetic Energy 1660.16792817 Eh
Virial Ratio 2.00351804
Dispersion correction -0.021483797 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -4.65155 4.63329 -0.01826
y -12.88239 10.86097 -2.02141
z -2.53888 3.00071 0.46183
μ [Debye] 5.27062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1666.00846305 Eh
Nuclear Repulsion 2660.48908437 Eh
Dispersion correction -0.021483797 Eh

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