GENERAL INFO

Title: Butoxycarboxim_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387172
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 O2 1.462624
S1 O3 1.462175
S1 C11 1.777864
S1 C8 1.822525
O4 C13 1.364319
O4 N6 1.375095
O5 C13 1.210891
N6 C9 1.270168
N7 C13 1.330303
N7 H25 1.007200
N7 C14 1.443989
C8 C10 1.518717
C8 H15 1.095385
C8 C9 1.505960
C9 C12 1.492208
C10 H18 1.089301
C10 H17 1.088378
C10 H16 1.087954
C11 H19 1.087276
C11 H20 1.090645
C11 H21 1.087496
C12 H22 1.085637
C12 H24 1.090816
C12 H23 1.090089
C14 H27 1.090421
C14 H28 1.090430
C14 H26 1.086321

Solvation input

CPCM Dielectric -0.04282081Eh

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 -1083.84897153 Eh
Nuclear Repulsion 1121.00633246 Eh
Electronic Energy -2204.85530399 Eh
One Electron Energy -3711.36438521 Eh
Two Electron Energy 1506.50908122 Eh
Potential Energy -2163.95505382 Eh
Kinetic Energy 1080.10608229 Eh
Virial Ratio 2.00346530
Dispersion correction -0.012942248 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.36545 -4.16093 0.20453
y 3.19495 -2.12723 1.06772
z 7.34940 -5.11437 2.23503
μ [Debye] 6.31739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1083.84897153 Eh
Final Single Point Energy -1083.86191377
CPCM Dielectric -0.04282081 Eh
Nuclear Repulsion 1121.00633246 Eh
Dispersion correction -0.012942248 Eh

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