GENERAL INFO

Title: Butoxycarboxim_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387177
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 1.777331
S1 O3 1.463064
S1 O2 1.462353
S1 C8 1.819921
O4 N6 1.375541
O4 C13 1.364101
O5 C13 1.210709
N6 C9 1.271910
N7 C13 1.330358
N7 H25 1.007214
N7 C14 1.443771
C8 H15 1.092904
C8 C10 1.522623
C8 C9 1.502822
C9 C12 1.491575
C10 H16 1.088817
C10 H18 1.089642
C10 H17 1.087888
C11 H21 1.087480
C11 H20 1.090354
C11 H19 1.088347
C12 H24 1.084948
C12 H22 1.091251
C12 H23 1.090818
C14 H27 1.086302
C14 H26 1.089822
C14 H28 1.090710

Solvation input

CPCM Dielectric -0.04188240Eh

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 -1083.84949455 Eh
Nuclear Repulsion 1113.53704843 Eh
Electronic Energy -2197.38654298 Eh
One Electron Energy -3696.53443398 Eh
Two Electron Energy 1499.14789100 Eh
Potential Energy -2163.95958779 Eh
Kinetic Energy 1080.11009325 Eh
Virial Ratio 2.00346206
Dispersion correction -0.012646659 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.44382 -2.87161 0.57221
y -2.33587 2.17781 -0.15805
z -4.31769 2.11609 -2.20160
μ [Debye] 5.79588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1083.84949455 Eh
Final Single Point Energy -1083.8621412
CPCM Dielectric -0.0418824 Eh
Nuclear Repulsion 1113.53704843 Eh
Dispersion correction -0.012646659 Eh

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