GENERAL INFO

Title: Butocarboxim_0f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285427
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H15N2O2S
Calculation type: Geometry optimization
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 1.463730
C1 H15 1.087645
C1 H14 1.087600
C1 H13 1.085022
N2 C3 1.302006
N2 H16 1.007092
C3 O5 1.307301
C3 O4 1.285208
O4 H27 0.982894
O5 N6 1.446833
N6 C7 1.275255
C7 C9 1.504838
C7 C8 1.491136
C8 H17 1.090020
C8 H18 1.089529
C8 H19 1.084378
C9 S11 1.824300
C9 C10 1.521106
C9 H20 1.090293
C10 H22 1.090582
C10 H21 1.088993
C10 H23 1.088782
S11 C12 1.799158
C12 H24 1.088913
C12 H25 1.087472
C12 H26 1.087162

Total SCF energy

Value Units
Total Energy -933.72611836 Eh
Nuclear Repulsion 832.53956293 Eh
Electronic Energy -1766.26568129 Eh
One Electron Energy -2915.39329891 Eh
Two Electron Energy 1149.12761762 Eh
Potential Energy -1864.00625206 Eh
Kinetic Energy 930.28013370 Eh
Virial Ratio 2.00370424
Dispersion correction -0.009830704 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.17495 6.63862 2.46367
y 6.34193 -5.17883 1.16311
z 3.11836 -2.77703 0.34133
μ [Debye] 6.97907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.72611836 Eh
Nuclear Repulsion 832.53956293 Eh
Zero point vibrational energy 0.22849138 Eh
Dispersion correction -0.009830704 Eh

Report data Creative Commons License
This HTML file Creative Commons License