GENERAL INFO

Title: Butoxycarboxim_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387174
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O4S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C11 1.775692
S1 O2 1.461733
S1 C8 1.820856
S1 O3 1.463447
O4 N6 1.373878
O4 C13 1.363968
O5 C13 1.210980
N6 C9 1.268052
N7 H25 1.007825
N7 C14 1.443692
N7 C13 1.330611
C8 C10 1.517743
C8 H15 1.093408
C8 C9 1.511689
C9 C12 1.487311
C10 H17 1.089772
C10 H16 1.089542
C10 H18 1.087263
C11 H19 1.088061
C11 H20 1.087919
C11 H21 1.090478
C12 H22 1.085806
C12 H24 1.090527
C12 H23 1.092406
C14 H28 1.091134
C14 H26 1.089442
C14 H27 1.086435

Solvation input

CPCM Dielectric -0.04607132Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1083.84750244 Eh
Nuclear Repulsion 1125.77238557 Eh
Electronic Energy -2209.61988801 Eh
One Electron Energy -3722.04482372 Eh
Two Electron Energy 1512.42493572 Eh
Potential Energy -2163.96427890 Eh
Kinetic Energy 1080.11677646 Eh
Virial Ratio 2.00345400
Dispersion correction -0.012366242 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.94484 1.65280 -3.29205
y 0.19066 -0.16649 0.02417
z 8.82016 -5.92438 2.89578
μ [Debye] 11.14448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1083.84750244 Eh
Final Single Point Energy -1083.85986868
CPCM Dielectric -0.04607132 Eh
Nuclear Repulsion 1125.77238557 Eh
Dispersion correction -0.012366242 Eh

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