GENERAL INFO

Title: Butocarboxim_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285430
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 1.461122
C1 H14 1.088287
C1 H13 1.085924
C1 H15 1.085811
N2 C3 1.295909
N2 H16 1.011412
C3 O4 1.297877
C3 O5 1.297791
O4 H27 0.965772
O5 N6 1.442891
N6 C7 1.274401
C7 C9 1.512510
C7 C8 1.492867
C8 H19 1.091628
C8 H18 1.091395
C8 H17 1.086311
C9 S11 1.815042
C9 C10 1.530406
C9 H20 1.090651
C10 H22 1.090355
C10 H23 1.088104
C10 H21 1.087617
S11 C12 1.798259
C12 H26 1.089123
C12 H25 1.089005
C12 H24 1.088242

Total SCF energy

Value Units
Total Energy -933.72222789 Eh
Nuclear Repulsion 862.89321684 Eh
Electronic Energy -1796.61544473 Eh
One Electron Energy -2975.97546405 Eh
Two Electron Energy 1179.36001932 Eh
Potential Energy -1864.00078845 Eh
Kinetic Energy 930.27856055 Eh
Virial Ratio 2.00370176
Dispersion correction -0.010319567 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.32894 4.88470 1.55576
y 6.52264 -5.72172 0.80092
z 1.77259 -1.52831 0.24428
μ [Debye] 4.49081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.72222789 Eh
Nuclear Repulsion 862.89321684 Eh
Zero point vibrational energy 0.22866007 Eh
Dispersion correction -0.010319567 Eh

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