GENERAL INFO

Title: Butocarboxim_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285429
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H15N2O2S
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.461123
C1 H14 1.088286
C1 H13 1.085924
C1 H15 1.085812
N2 C3 1.295910
N2 H16 1.011411
C3 O4 1.297877
C3 O5 1.297791
O4 H27 0.965772
O5 N6 1.442890
N6 C7 1.274401
C7 C9 1.512511
C7 C8 1.492867
C8 H19 1.091628
C8 H18 1.091394
C8 H17 1.086310
C9 S11 1.815042
C9 C10 1.530406
C9 H20 1.090651
C10 H22 1.090355
C10 H23 1.088104
C10 H21 1.087618
S11 C12 1.798259
C12 H26 1.089122
C12 H25 1.089004
C12 H24 1.088242

Total SCF energy

Value Units
Total Energy -933.72222670 Eh
Nuclear Repulsion 862.88972430 Eh
Electronic Energy -1796.61195100 Eh
One Electron Energy -2975.96852433 Eh
Two Electron Energy 1179.35657333 Eh
Potential Energy -1864.00072789 Eh
Kinetic Energy 930.27850119 Eh
Virial Ratio 2.00370182
Dispersion correction -0.010319572 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.32888 4.88465 1.55577
y 6.52263 -5.72173 0.80090
z 1.77264 -1.52836 0.24428
μ [Debye] 4.49081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.7222267 Eh
Nuclear Repulsion 862.8897243 Eh
Zero point vibrational energy 0.22866005 Eh
Dispersion correction -0.010319572 Eh

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