GENERAL INFO

Title: Butocarboxim_0e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285428
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H15N2O2S
Calculation type: Geometry optimization
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 1.462547
C1 H14 1.088274
C1 H13 1.086127
C1 H15 1.085613
N2 C3 1.302347
N2 H16 1.007838
C3 O5 1.308093
C3 O4 1.285051
O4 H27 0.983919
O5 N6 1.449230
N6 C7 1.276440
C7 C9 1.502749
C7 C8 1.494098
C8 H18 1.090791
C8 H19 1.088962
C8 H17 1.086405
C9 S11 1.818588
C9 C10 1.526522
C9 H20 1.086640
C10 H22 1.090251
C10 H21 1.089492
C10 H23 1.088084
S11 C12 1.795922
C12 H26 1.089695
C12 H25 1.088864
C12 H24 1.088407

Total SCF energy

Value Units
Total Energy -933.72660977 Eh
Nuclear Repulsion 856.28605618 Eh
Electronic Energy -1790.01266595 Eh
One Electron Energy -2962.48498330 Eh
Two Electron Energy 1172.47231735 Eh
Potential Energy -1864.00434815 Eh
Kinetic Energy 930.27773837 Eh
Virial Ratio 2.00370736
Dispersion correction -0.010247388 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.25335 -2.17052 -2.42387
y -0.32740 0.20354 -0.12386
z 1.71848 -1.21545 0.50304
μ [Debye] 6.30013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.72660977 Eh
Final Single Point Energy -933.73942985
Nuclear Repulsion 856.28605618 Eh
Zero point vibrational energy 0.22876842 Eh
Dispersion correction -0.010247388 Eh
Total enthalpy -933.49548353 Eh
Final Gibbs free energy -933.55053656 Eh

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