GENERAL INFO

Title: Butocarboxim_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285431
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H15N2O2S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 1.461593
C1 H15 1.088297
C1 H14 1.085842
C1 H13 1.085802
N2 C3 1.295409
N2 H16 1.011734
C3 O5 1.299250
C3 O4 1.299246
O4 H27 0.964701
O5 N6 1.457666
N6 C7 1.276676
C7 C9 1.503527
C7 C8 1.494942
C8 H18 1.090706
C8 H19 1.088986
C8 H17 1.086357
C9 S11 1.818560
C9 C10 1.526709
C9 H20 1.086581
C10 H22 1.090255
C10 H21 1.089504
C10 H23 1.088120
S11 C12 1.795853
C12 H26 1.089781
C12 H25 1.088997
C12 H24 1.088390

Total SCF energy

Value Units
Total Energy -933.72379518 Eh
Nuclear Repulsion 856.28973050 Eh
Electronic Energy -1790.01352568 Eh
One Electron Energy -2962.61050487 Eh
Two Electron Energy 1172.59697919 Eh
Potential Energy -1864.00110206 Eh
Kinetic Energy 930.27730688 Eh
Virial Ratio 2.00370480
Dispersion correction -0.010366923 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.21852 2.25238 2.47090
y 3.77669 -3.45734 0.31935
z -1.37163 1.64213 0.27050
μ [Debye] 6.36999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.72379518 Eh
Final Single Point Energy -933.73679356
Nuclear Repulsion 856.2897305 Eh
Zero point vibrational energy 0.22873396 Eh
Dispersion correction -0.010366923 Eh
Total enthalpy -933.49185121 Eh
Final Gibbs free energy -933.54960899 Eh

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